<figure><img src="image_28.png" /><figcaption>**Fig. 24.** Experimental air-and self-broadening coefficients of H₂S lines Left panel: Air-broadening coefficients. Waschull1994 stands for Ref. [435], Sumpf1996- Ref. [436], Ball1999- Ref. [440], Kissel2002-Ref. [437], Ciaffoni2008- Ref. [441]. Right panel: Self-broadening coefficients. Sumpf1996s stands for Ref. [438].</figcaption></figure>

and theoretical studies reported on phosphine [423–426]. Sousa-Silva et al. [423,424] generated a line list for phosphine; their room temperature line list consists of 137 million transitions among the 5.6 million energy levels for the ro-vibrational states up to $J_{max}$ = 31 and energies up to 8000 cm⁻¹. It was augmented by a more extensive and more accurate “hot” line list capable of simulating observed spectra from astronomical bodies at higher temperatures (e.g. 1500 K). In the near infrared region that is important for remote sensing of the outer planets, especially Jupiter and Saturn, the two most extensive and comprehensive experimental measurements of phosphine to date include: (1) the line positions and intensities for the five bands (2ν₂, ν₂ + ν₄, 2ν₄, ν₁ and the ν₃) in the pentad region between 1950 and 2450 cm⁻¹ [426] and (2) the measurements of spectral line-shape parameters (e.g., pressure-broadened half widths, pressure shifts, and collisional line mixing coefficients) for the ν₂ + ν₄, 2ν₄, ν₁ and the ν₃ bands [425].

The measurements reported in Ref. [426] show an increase in the number of individual fitted intensities for the fundamental bands ν₁ and ν₃ from 20 and 50 reported in the previous laboratory measurements of Tarrago et al. [2.2.28.11] to 184 and 409, respectively. The actual number of measured intensities in these bands were 337 and 829, respectively; however only the best selected lines were used in the determination of the pentad band strength. Positions and intensities for more than 4000 individual transitions in the pentad were retrieved from analyses of the FTS spectra recorded at the National Solar Observatory (NSO) on Kitt Peak, and the PNNL spectra [314]. The results published in Refs. [425,426] included 53 A+A- doublet components that are split by the Coriolis interaction between the ν₁ and ν₃ bands, and nearly 150 vibrationally-mixed perturbation-allowed transitions. The predicted spectrum from the analysis, however, did not reproduce the experimental spectrum fully because the precisions of the measurements were better than the calculations (for example see Fig. 9 from Ref. [426]). To improve the calculations, a global vibrational and intensity analysis combining the pentad measurements [425,426] with data in the dyad and the octad regions should be undertaken.

It appears that the SAITY line list from the recent *ab initio* calculations [424] is in much better agreement with Ref. [426] than with the HITRAN2012 data. Figure 22 shows a comparison of the SAITY line list [424] with the phosphine data from HITRAN2012 [1] at room temperature; also shown are the recent results of Malathy Devi et al. [426].

Recently, Nikitin et al. [427] have reported theoretical predictions of phosphine spectra based on *ab initio* dipole moment [428]

and potential energy surfaces [429]. These calculations permitted a qualitatively correct agreement with observed data up to the octad range (2733–3660 cm⁻¹). An example of the comparison between these *ab initio* and experimental PNNL spectra [314] is given in Fig. 23. The theoretical approach to these variational calculations is described in Rey et al. [430] and the corresponding line list and *ab initio* cross-sections in the range (0–7000 cm⁻¹) is available in the TheoReTS database [205].

The *ab initio* calculations described above (especially line positions) may not be of sufficient quality to model room-temperature high resolution spectra to the HITRAN standard of accuracy. However, they are very helpful in assigning experimental spectra and invaluable in high-temperature simulations and will be considered for inclusion in a future edition of the HITEMP database [278].

The theoretical background and the set of programs used for both the energy and intensity fittings in the analysis of Malathy Devi et al. are described in Ref. [426]. Along with the positions and intensities, line-shape parameters were measured for a large number of transitions (over 840 Lorentz self-broadened half width coefficients, 620 self-shift coefficients, 185 speed dependence parameters, and collisional line-mixing parameters for 10 A+A-doublet transitions) in the 2ν₄, ν₁ and ν₃ bands, and those measurements are reported in a separate article [425]. As mentioned in the analysis of positions and intensities [426], the parameters in the pentad region are important for the exploration of chemistry and dynamics on Saturn using the existing Cassini/VIMS observations. The results reported in Refs. [425,426] (which have appropriate supplementary materials) are applicable to a variety of remote-sensing studies including the analyses of the near infrared data of Jupiter from the Juno mission and ESA's Jupiter Icy Moons Explorer (JUICE).

Creation of a line list of PH₃ in the pentad and octad regions is in progress and is expected to be available as an update to the HITRAN2016 database.

## 2.29. COF₂ (molecule 29)

Unchanged.

## 2.30. SF₆ (molecule 30)

Unchanged.
<figure><img src="image_29.png" /><figcaption>**Fig. 25.** HITRAN2016 vs HITRAN2012 when simulating PNNL experimental data in the a) 700–850 cm⁻¹, b) in the 850–1100 cm⁻¹ regions of ethylene spectra (1 atm., 296 K).</figcaption></figure>

## 2.31. H₂S (molecule 31)

Line positions for 654 transitions in the (010)–(000) band were updated using experimental upper-state energy levels for H₂³²S, H₂³³S, and H₂³⁴S isotopologues reported in Ulenikov et al. [431], while the lower-state energy levels were calculated using the rotational constants of Flaud et al. [432]. It appeared that the band center of this band was off by about 0.002 cm⁻¹ in HITRAN2012 while some higher-J rotational transitions were off by up to ~0.055 cm⁻¹.

In the triad region it was found that values for different parameters for some of the lines were not transferred correctly from Ref. [433] to HITRAN2000 [434]. This issue remained all the way through HITRAN2012, but has been fixed for HITRAN2016.

Intensity distribution of some of the multiplets in the NIR region was found to be inaccurate in the previous version in HITRAN for many lines where the experimental intensity for the entire

multiplet were given to every component in the multiplet, rather than the intensity being divided between components. This is fixed in HITRAN2016.

The air-broadening coefficients of hydrogen sulfide (H₂S) in the HITRAN database were set to a constant value, γair = 0.0740 cm⁻¹ atm⁻¹ at 296 K, for most of the transitions (since HITRAN2004 [3]) based on the average value of available experimental data while just a few half widths were based on experimental values. For HITRAN2016, a thorough survey of measurements of both the air-broadening and self-broadening coefficients of H₂S has been made [435–438]. The report by Tan et al. [439] describes the results in more detail. In brief, a slow decrease of the air-(and self-) broadening coefficients with increasing (J'' + 0.2K_a'') lower-state quantum number combination can be seen in Fig. 24. The vibrational dependence of the broadening parameters is neglected and we use the semi-empirical method based on the linear fit to the available experimental data to compute both air- and self-broadening
coefficients of H₂S for all the isotopologues. This linear approaching value could only be used within the range probed by experiments. So for lower-state rotational quantum number $J'' < 12$, the error code was set to 4 (between 10 and 20%) for both self- and air-broadening coefficients; for $12 \le J'' \le 18$, the error code was set to 3 (> 20%); and for $J'' > 18$, the value of both self- and air-broadening coefficients was set to the linear fit value corresponding to $J'' = 18$, and the error code was 2 (estimate).

## 2.32. HCOOH (molecule 32)

Unchanged.

## 2.33. HO₂ (molecule 33)

The air-broadening coefficients of the hydroperoxyl radical had not been modified since HITRAN2004 [3] in which they were set to a constant, $γ_{air} = 0.107 \text{ cm}^{-1}/\text{atm}$ (based on the measurement in Ref. [442]). In the meantime, a number of different measurements of $γ_{air}$ have been performed using infrared and submillimeter-wave spectra [442–447]. These measurements indicate a small vibrational dependence and a slow linear dependence with rotational quanta for $γ_{air}$.

The following approach was chosen for the air-broadening values in HITRAN2016. Experimental values were used wherever available for all the transitions with the corresponding rotational quantum numbers (in all the bands). For all other lines, a linear extrapolation with $(J'' + 0.2K_a'') < 17$ was used:

$$γ_{air} = 0.1367 - 0.0027 \times (J'' + 0.2K_a'') \quad (8)$$

For all transitions with $(J'' + 0.2K_a'') > 17$, the value corresponding to the experimental value with the largest $(J'' + 0.2K_a'')$ was used. More details on the aforementioned algorithm are given in the report by Tan et al. [448].

For the self-broadening, a default estimate value of $0.3 \text{ cm}^{-1}/\text{atm}$ was assigned to all transitions.

## 2.34. O (“molecule” 34)

The values of line positions and lower-state energies for the O atom have been reverted to those given in the HITRAN1996-2000 editions [434,449]. They originate from Zink et al. [450]. The HITRAN2004 to 2012 editions used outdated values from the older version of the JPL catalogue [451] (downloaded in 2004), although the reference code mistakenly pointed to the work of Zink et al. The values have since been fixed in the JPL catalogue [451] (downloaded in 2015), and consequently we reverted back to the more accurate values of Zink et al. [450].

## 2.35. ClONO₂ (molecule 35)

Unchanged.

## 2.36. NO⁺ (molecule 36)

The fundamental band of the NO⁺ molecule (in ground-electronic state $^1Σ^+$) as well as its hot bands were introduced into the HITRAN1996 edition [449] and updated in 2008 [198]. As pointed out by López-Puertas et al. [452] and references therein, the molecule is an important constituent of Earth's ionosphere. Ref. [452] actually used atmospheric observations to determine transition frequencies of its fundamental band and the associated hot band. The identification of NO⁺ in the terrestrial atmosphere by rotational spectroscopy should be possible. In addition, NO⁺ was recently identified tentatively in the interstellar medium [453].

The new edition of HITRAN adds the previously omitted pure-rotation transitions. The current prediction of the rotational spectrum corresponds to the recently created version 2 of the CDMS [454]. The data are based on a fit to rotational data [455] as well as ro-vibrational data [452,456]. The dipole moment of 0.380 D is from a quantum-chemical calculation [457].

The ground state rotational data extend to the $J = 8-7$ transition near $32 \text{ cm}^{-1}$. Therefore, predictions should be reliable to at least up to $70 \text{ cm}^{-1}$. The entry now also contains predictions of rotational transitions in $v = 1$; these are more uncertain than those in $v = 0$.

## 2.37. HOBr (molecule 37)

Unchanged.

## 2.38. C₂H₄ (molecule 38)

Ethylene, C₂H₄, is both a naturally-occurring compound and a tropospheric pollutant on the Earth [458]. It is also present as a by-product of methane photochemistry in the atmosphere of outer solar system bodies including Saturn [459] and Titan [409]. Optical remote sensing of ethylene in planetary atmospheres often relies on the strongest band observed in the 10-µm spectral region, namely the $ν_7$ fundamental of the main isotopologue [460]. The extensive work carried out in this range of the ro-vibration spectrum of $^{12}$C₂H₄ was recently reviewed by Alkadrou et al. [461]. The data available in HITRAN2012 for the 10-µm region corresponds to the infrared active $ν_{10}$, $ν_7$ and $ν_{12}$ bands of $^{12}$C₂H₄, and the infrared and Raman inactive $ν_4$ band of the same isotopologue, located near 826, 949, 1442 and $1026 \text{ cm}^{-1}$, respectively. The information for the $ν_{10}$, $ν_7$ and $ν_4$ bands dates back to the 2000 edition of HITRAN [434]. It was generated relying on the frequency analysis of Willaert et al. [462], Cauuet et al. [463], Legrand et al. [464] and Ruseinek et al. [465], and intensities measured for 13 lines of the $ν_7$ band observed in the range 940–970 cm⁻¹ [466]. Spectroscopic information obtained for the $ν_{12}$ band by Rotger et al. [467] was added in the 2008 edition [198].

A global frequency and intensity analysis of the 10-µm $ν_{10}/ν_7/ν_4/ν_{12}$ band system of $^{12}$C₂H₄ was very recently carried out using the tensorial formalism developed in Dijon for X₂Y₄ asymmetric-top molecules and including the Coriolis interactions affecting the upper vibrational levels $10^1, 7^1, 4^1$ and $12^1$ [461]. Relying on spectroscopic information available in the literature or specifically retrieved from high-resolution Fourier transform infrared spectra, a total of 10,757 line positions and 1645 line intensities were assigned and fitted with global root mean square deviations of $2.6 \times 10^{-4} \text{ cm}^{-1}$ and 2.5%, respectively. Using the results of that work and information available in the literature, a HITRAN-formatted list of parameters for 65,776 lines belonging to the $ν_{10}$, $ν_7$, $ν_4$ and $ν_{12}$ bands of $^{12}$C₂H₄ and covering the 620–1525 cm⁻¹ range was generated [461]. Comparisons of experimental spectra with spectra calculated for the same physical conditions with this line list and HITRAN 2012 are presented in Figs. 5 to 7 of Ref. [461]. They show that the modeling provided by this line list is significantly better than HITRAN 2012 for the $ν_{10}$ band, comparable for the $ν_7$ band (and for the $ν_4$ band hidden beneath it), and slightly worse for the $ν_{12}$ band.

In the line list of Ref. [461], the vibration-rotation levels are assigned using the traditional (J, K_a, K_c) labels, where J is the quantum number associated with the total angular momentum of the molecule, and K_a and K_c are associated with its projections along the molecular symmetry axes corresponding to the limiting prolate and oblate symmetric top approximations. As the tensorial formalism characterizes these levels using (J, C, α) labels (C is the ro-vibrational symmetry in the D₂h group, and α is a ranking
<figure><img src="image_30.png" /><figcaption>**Fig. 26.** Comparison between an experimental spectrum [487] and calculations using the previous HITRAN2012 line list (inverted and scaled) and that constituting the HITRAN2016 update.</figcaption></figure>

number used to sort the energy levels within a (J, C) block), a "translation" had to be carried out when generating the line list. It was very recently found that $K_a$ and $K_c$ labels were incorrect for a number of heavily-mixed rotational levels of the $10^1, 7^1$ and $4^1$ upper vibrational levels. A corrected line list was therefore generated and submitted for publication [468].

The spectroscopic information available in HITRAN for the 10-µm region of $^{12}$C$_2$H$_4$ has been updated in the following way. Data for the $\nu_{10}, \nu_7$ and $\nu_4$ bands were taken from the corrected line list of Alkadrou et al. [468]; however, lines having intensity smaller than $10^{-30} \text{ cm}^{-1}/(\text{molecule cm}^{-2})$ at 296 K were ignored. The line positions are given a HITRAN error code of 4 or 0 ($0.0001–0.001 \text{ cm}^{-1}$ and larger than $1 \text{ cm}^{-1}$ respectively) depending on whether the corresponding $J''$ and $K_a''$ values are or are not in the ranges included in the frequency analysis of Ref. [461]. Similarly, an error code of 5 (5–10%) characterizes the intensities of lines in the $\nu_{10}$ and $\nu_7$ bands corresponding to transitions involving $J''$ and $K_a''$ values in the ranges included in the intensity analysis of Ref. [461]. The error code is set to 0 for all other line intensities. Note that errors in the degeneracies provided for the rotational levels in the $10^1$ and $7^1$ vibrational levels in the line lists of Refs. [461] and [468] are corrected here. Data for the $\nu_{12}$ band was taken from HITRAN2012; however, 187 lines having an intensity smaller than $10^{-30} \text{ cm}^{-1}/(\text{molecule cm}^{-2})$ at 296 K have been excluded, to be consistent with the information provided for the three other bands. For all the lines, the self-broadening coefficients were calculated using the empirical expressions reported in Ref. [460], the air-broadening coefficients were generated as described in [467], and the temperature dependence exponent $n$ was set to 0.76, determined as described in Ref. [461].

The consistency of the C$_2$H$_4$ analyses that served for the updated line list has been confirmed by extensive variational calculations [469] based on *ab initio* potential energy [470] and dipole moment surfaces

[471]. This sort of qualitative band-shape validation was found to be particularly important for modeling complicated intensity perturbations involving "dark" states and for checking for possible contributions of hot bands. The corresponding variational methods are described by Rey et al. [469], and the results of *ab initio* based calculations including cold and hot bands in the range 0–6000 $\text{cm}^{-1}$ can be found in the TheoReTS database [205]. These calculations agree well with the new HITRAN2016 line list and experimental PNNL spectra [314] in the 10-µm region.

New bands of $^{12}$C$^{13}$CH$_4$ are included in the new version of the database. More precisely, the new parameters which were derived from high-resolution Fourier transform spectra are those of the $\nu_{10}, \nu_8, \nu_7, \nu_4, \nu_6$ bands, which absorb in the 615–1339 $\text{cm}^{-1}$ spectral region [472,473]. Their accuracy can be estimated to be of the order of $0.6 \times 10^{-3} \text{ cm}^{-1}$ for the positions [473] and 4% for the intensities [472]. The broadening parameters were determined in the same fashion as for the principal isotopologue described above.

Fig. 25 (generated using HAPI described in Section 6) shows that the HITRAN2016 ethylene line list models experimental spectra from PNNL [314] much better than HITRAN2012.

## 2.39. CH$_3$OH (molecule 39)

It was found that lower-state energies in the IR spectra of methanol introduced in HITRAN2004 [3] do not follow HITRAN formalism in that the lowest allowed energy level should be equal to zero. Yet the convention was observed in the MW region. The lowest energy in the IR spectra was 128.1069 $\text{cm}^{-1}$ instead of zero. This has been fixed now to follow the usual convention.
## 2.40. CH<sub>3</sub>Br (molecule 40)

Unchanged.

## 2.41. CH<sub>3</sub>CN (molecule 41)

Methyl cyanide, also known as acetonitrile or cyanomethane, a trace species in the terrestrial atmosphere [474], has also been seen in comets [475] and in the atmosphere of Titan [476], and is an important species in various environments of the interstellar medium. Müller et al. [479] provided a brief overview as well as appropriate references. The $v_4$ band of methyl cyanide was introduced into HITRAN2008 [198]. The data were based on a multispectrum analysis of this band and a preliminary modeling of the positions and intensities [477,478]. The $v_4$ band is actually the third lowest wavelength band, with $v_8$ and $2v_8$ being at longer wavelengths. The prospects of detecting transitions of $v_8$ or $2v_8$ with the James-Webb Space Telescope or other instruments in space or in Earth's atmosphere are uncertain. The data are thought to be important for the excitation or de-excitation of the $v=0$ transitions or of bands with much greater intensity, such as $v_6$.

The following update is planned in the immediate future, following the HITRAN2016 release. The current line position and intensity predictions for $v_8$, $2v_8$, and $2v_8-v_8$ are from the CDMS [454]; the entries are actually combined CDMS and JPL entries. The predictions are based on a combined fit of rotational and ro-vibrational data involving states up to $v_8 = 2$ that was published by Müller et al. [479]. The analysis takes into account interactions among these states as well as interactions of $v_8 = 2$ with $v_4 = 1$, $v_7 = 1$, and $v_8 = 3$ and of the last three states among each other.

The $v_8$ transition frequencies were taken from Koivusaari [480], and the $2v_8$ transition frequencies were from Müller et al. [479]. Most of the $v_8 = 1$ and $2$ rotational data as well as some $v=0$ data are also from Müller et al. [479]. Most of the additional ground-state data were published by Cazzoli and Puzzarini [481] and by Müller et al. [482]. Information of the K level structure in the ground vibrational state is based on Anttila et al. [483] and on the perturbations treated in Ref. [479]. Additional $v_8 = 1$ and $2$ data were published by Bauer et al. [484]. Parameters describing the three states around $10~\mu\text{m}$ were taken mostly from the study of Tolonen et al. at al. [485].

The transition dipole moments were evaluated by Müller et al. [479] as were line broadening and shifting parameters which were transferred from the $v_4$ band [477]. The predictions should be reliable throughout, but slight caution is recommended for the highest K transitions of $2v_8$ ($K=13$ and $14$).

Assignments for the $v_4$ band are probably complete as far as the available spectral recordings are concerned. However, the preliminary analysis in Ref. [478], together with data from Ref. [479], affected the ground-state parameters substantially such that a new modeling effort will be necessary. The analysis should be completed well before the next HITRAN update, and further data may be available as well.

## 2.42. CF<sub>4</sub> (molecule 42)

Carbon tetrafluoride, CF<sub>4</sub>, is a greenhouse gas with a huge global warming potential. Up to now, only the $v_3$ fundamental band was present in HITRAN. However, this band represents only about 65% of the absorption intensity at room temperature due to the presence of hot bands.

A new global fit of all CF<sub>4</sub> assigned lines involving the $v_2$, $v_3$ and $v_4$ modes, as well as a separate one consisting of the $v_1$ mode have been performed, including some new experimental data which was recently recorded in the Groupe de Spectrométrie Moléculaire et Atmosphérique, Université de Reims-Champagne-Ardenne. This

study [486] will be published soon. It has resulted in new reliable effective Hamiltonian parameters for <sup>12</sup>CF<sub>4</sub>, which, in turn, allow an improved calculation of the $v_4$ and $v_3$ fundamental bands and, also and for the first time, of the $v_3+v_2^-$, $v_2$ hot band which represents about 17% of the absorption intensity in this region at room temperature. The dipole moment parameters have also been corrected. This will be explained in detail in Ref. [486]. Thus, the present update completely replaces the previous data and includes the $v_4$, $v_3$ and $v_3+v_2^-$, $v_2$ bands.

Fig. 26 shows a comparison between an experimental spectrum from the Rennes group [487] and the calculation constituting the HITRAN2016 update.

## 2.43. C<sub>4</sub>H<sub>2</sub> (molecule 43)

The $v_9$ band region (around $220~\text{cm}^{-1}$) and the $v_8$ band region (around $650~\text{cm}^{-1}$) of diacetylene, C<sub>4</sub>H<sub>2</sub>, is important in interpreting Titan [488] observations. The $v_9$ band region has been completely replaced with a new line list derived from a combined analysis presented in Refs. [488,489]. The updated line list provides new intensity for the lines already existing in the database but also includes numerous hot bands. The $v_8$ band region was updated by scaling the intensities of all the lines in that region by a factor of 0.8 based on the recommendation given in Jolly et al. [489]. Finally, the $v_6+v_8$ region (around $1200~\text{cm}^{-1}$) was introduced into HITRAN for the first time based on the predictions from the global analyses. This band is important in astrophysics as it has been observed in the atmosphere of Titan and the pre-planetary nebula SMP LMC 11 with the Spitzer Infrared Spectrograph [490].

## 2.44. HC<sub>3</sub>N (molecule 44)

Unchanged.

## 2.45. H<sub>2</sub> (molecule 45)

Molecular hydrogen (H<sub>2</sub>) is the most abundant gas in the atmosphere of gaseous giants. It was first introduced in HITRAN2012 [1]. The line list covered the quadrupole-allowed transitions for the H<sub>2</sub> isotopologue and dipole-allowed transitions for HD in their ground electronic states.

An update was made for singly-deuterated molecular hydrogen (HD) shortly after the release of the HITRAN2012 database. It was discovered by J. Mendrok (Lulea University of Technology, Kiruna, Sweden) that the abundance of the HD molecule was incorrectly calculated in the original release of HITRAN2012; this issue has now been fixed. The implication was that the intensities of the electric dipole transitions originally reported needed to be multiplied by a factor of two, although it did not affect the Einstein-A coefficients.

In addition, a total of 7195 electric quadrupole transitions of the HD molecule have been calculated and added to the HITRAN line list. The calculation was carried out using the energy levels from the work by Pachucki and Komasa [491] and the quadrupole moment function of Wolniewicz et al. [492].

In HITRAN2016, 527 transitions of H<sub>2</sub> that correspond to high vibrational overtones were removed. This was because there were numerical issues in calculating the intensities of these transitions. Refs. [340,341] explain how the use of double precision in calculating overtone intensities may lead to numerical errors and that quadruple precision is needed.

Only a default value of the broadening parameter for the Voigt profile was given (the same for all the lines) in HITRAN2012. In HITRAN2016, a complete dataset of the line-shape parameters for the Hartmann-Tran profile is provided for self-perturbed H<sub>2</sub> [6].
This dataset was determined from the analysis of H₂ experimental spectra. According to the new recommendation adopted in HITRAN, these line-shape parameters are stored separately for four different temperature ranges, see Ref. [6]. For the lines and conditions for which experimental spectra are not available, the line-shape parameters were extrapolated. In the near future we plan to extend HITRAN with the HT line-shape parameters for H₂ perturbed by helium, which will be based on experimentally validated *ab initio* calculations [493].

## 2.46. CS (molecule 46)

Unchanged.

## 2.47. SO₃ (molecule 47)

Sulfur trioxide (SO₃) occurs naturally in volcanic emissions and hot springs [494]. It is also a pollutant emitted by smoke stacks and other industrial exhausts [495]. In the terrestrial atmosphere, SO₃ rapidly forms sulfuric acid with its association with acid rain. SO₃ is a constituent in the atmosphere of Venus [496]. Recently, Zhang et al. [497] have indicated that measurements of the abundances of SO₃ in the lower thermosphere of Venus can answer important questions related to sulfur chemistry. The spectroscopic study of sulfur oxides can also provide insight into the history of the Earth's atmosphere [498] and hence modeling of Earth-like planets.

SO₃ was included for the first time in the 2012 HITRAN edition. This entry was based on the experimental data of Maki and coworkers [499–502] with relative transition intensities scaled by the absolute values computed *ab initio* by Underwood et al. [503]. Also included were 25 pure-rotation transitions observed by Meyer et al. [504] for which the *ab initio* intensities of Underwood et al. [503] were used.

SO₃ is a planar, non-polar molecule but with sufficient rotational excitation that the molecule can distort and undergo pure-rotational transitions. A hybrid, empirical *ab initio* rotational line list for ³²S¹⁶O₃ has been constructed for this edition of the database. For this, the ground-state rotational constants and centrifugal distortion parameters were taken from the fits to their infrared spectrum given by Ref. [502]; these were used to generate a set of vibrational ground-state rotational energies for *J* up to 85. To ensure that the extrapolation to high-*J* states is reasonable, a comparison was made between these energy levels and those calculated variationally by Ref. [505]; very good agreement was found with a root-mean-square difference of only 0.0167 cm⁻¹ for all rotational transitions

involving states with *J* up to 85. Intensities (and Einstein-A coefficients) were determined using the variational calculations and an *ab initio* dipole moment surface [503]. The result is a list of 3414 pure-rotational transitions for ³²S¹⁶O₃ which have been added to the 25 microwave transitions previously included. No measurements or calculations for the line-shape parameters are available; therefore the usual default values were chosen.

Recently Underwood et al. [506] presented a combined theoretical study of the spectrum of hot ³²S¹⁶O₃. This paper provided an extensive new line list with 21 billion lines for hot ³²S¹⁶O₃ but no new line measurements. However, comparisons between this line list and the infrared absorption measurements suggest that the calculations overestimate the infrared line intensities by about 30%. Interestingly, this difference appears to be rather uniform. Some direct measurement of the ³²S¹⁶O₃ infrared line intensities would be welcome to inform future updates of the database.

## 2.48. C₂N₂ (molecule 48)

Cyanogen is present in the atmosphere of Titan [507]. Its line list is now included into HITRAN for the first time based on the work of Fayt et al. [508]. The line list is for the v₅ band system around 234 cm⁻¹.

## 2.49. COCl₂ (molecule 49)

Phosgene is a long-lived, highly toxic synthetic gas that is widely used in pharmaceutical and polymer industries. Phosgene is a serious health hazard and was, in fact, used as a chemical weapon during World War I [509]. In addition, it has a strong greenhouse potential [510]. This molecule was detected in the atmosphere using solar occultation spectrometry [511], and using ACE-FTS [510] and MIPAS [512] retrievals.

Phosgene is a heavy molecule with small rotational constants and with a number of low-lying vibrational states. As a consequence, in order to perform a detailed and extensive analysis of its absorption region it is necessary to record spectra at low temperature. The analysis of the 11.75-µm spectral region of phosgene (which is now in HITRAN2016) was performed using a high-resolution Fourier transform spectrum recorded at 169 K [513]. The v₅ bands of the two isotopologues CO³⁵Cl₂ and CO³⁵Cl³⁷Cl were assigned up to very high quantum numbers and the corresponding upper-state ro-vibrational levels were fitted to within the experimental accuracy (~0.0002 cm⁻¹) [513]. On the other hand, it was not possible to assign the corresponding hot bands, which were modeled using extrapolated Hamiltonian

<table><caption>**Table 9**

Categorization for the molecules in the HITRAN2016 update.</caption><thead><tr><th>Category</th><th>N<sub>src</sub></th><th>N<sub>mol</sub></th><th>N<sub>sets</sub></th></tr></thead><tbody><tr><td>Halogenated alcohols and ethers</td><td>27</td><td>63</td><td>106</td></tr><tr><td>Hydrochlorofluorocarbons</td><td>7</td><td>17</td><td>84</td></tr><tr><td>Hydrofluorocarbons</td><td>17</td><td>32</td><td>128</td></tr><tr><td>Fully fluorinated species</td><td>12</td><td>21</td><td>64</td></tr><tr><td>Chlorocarbons and hydrochlorocarbons</td><td>4</td><td>23</td><td>104</td></tr><tr><td>Chlorofluorocarbons</td><td>5</td><td>11</td><td>63</td></tr><tr><td>Bromocarbons, hydrobromocarbons, and halons</td><td>4</td><td>12</td><td>99</td></tr><tr><td>Hydrocarbons</td><td>3</td><td>30</td><td>80</td></tr><tr><td>Alcohols, ethers and other oxygenated hydrocarbons</td><td>2</td><td>76</td><td>174</td></tr><tr><td>Nitriles, amines and other nitrogenated hydrocarbons</td><td>3</td><td>24</td><td>62</td></tr><tr><td>Sulfur-containing species</td><td>3</td><td>13</td><td>35</td></tr><tr><td>Iodocarbons and hydroiodocarbons</td><td>1</td><td>3</td><td>8</td></tr><tr><td>Other molecules</td><td>2</td><td>2</td><td>5</td></tr></tbody></table>

Note: N<sub>src</sub> is the number of sources (references), N<sub>mol</sub> is the number of molecules in the category (some molecules can be present in more than one category), and N<sub>sets</sub> is the number of temperature-pressure sets.
<figure><img src="image_31.png" /><figcaption>**Fig. 27.** Update for cross-sections for acetaldehyde. Comparison of three temperature-pressure cross-section sets from PNNL [314] (update) with corresponding data from HITRAN2012 (Ref. [541]).</figcaption></figure>

constants. As a consequence, their line positions are not accurate. As far as the line intensities are concerned, they were calculated [512] using single transition moments calibrated using the cross-section measurements from Sharpe et al. [314]. Their accuracy is estimated to be on the order of 5%.

### 3. Absorption cross-sections

Apart from the line-by-line spectroscopic absorption parameters discussed in Section 2, the HITRAN database contains information on absorption cross-sections where the line-by-line parameters are absent or incomplete. Usually this takes place for heavy polyatomic molecules (with low-lying vibrational modes) which are difficult for detailed analysis due to the high density of the spectral bands/lines, broadening effects, isomerization, and overall modeling complexity. Knowledge of the spectroscopy of these molecules is important for many purposes, including atmospheric remote sensing, radiative forcing calculations, detection of biomass burning, detection of toxic industrial chemicals (TICs), climate change monitoring, modeling planetary atmospheres, spectral calibration, etc. In fact these cross-sections have been applied in radiative-transfer codes in good approximations to the full-blown simulations that are possible with the line-by-line parameters [514–518]. It is therefore important to provide these cross-sections in HITRAN covering wide spectral ranges and at diverse thermodynamic conditions.

The cross-section files are provided in the HITRAN format described in Ref. [449] and are further described on the official HITRAN website (http://hitran.org/docs/cross-sections-definitions/). Each cross-section is given in a separate file with a header containing molecule name, chemical formula, wavenumber range, temperature, pressure, broadener, resolution of the experiment, and source. The file is completed with the value of each cross-section at equal intervals within the range, given in units of $cm^2molecule^{-1}$. The cross-sections come from high-resolution laboratory observations, predominantly from Fourier transform spectrometers. Some of these measurements include small negative values, which for the HITRAN-formatted cross-sections were

substituted by zeroes; in these cases we provide all the original cross-sections in a supplementary "Alternate" folder, because the negative values provide the user with some information about the noise level in the measurements.

The HITRAN2012 edition of the database contained cross-sections for about fifty gases. For the HITRAN2016 edition we have increased the amount of gases almost six fold by adding new data in the infrared spectral range. A dedicated paper detailing this update will be published separately. Here we only provide a brief summary and overview tables. Around 220 molecules of atmospheric, industrial, and remote sensing interests were taken from the quantitative spectroscopy PNNL (Pacific Northwest National Laboratory) database, described in Sharpe et al. [314]. This compilation was updated with 55 molecules from more recent work of Johnson et al. [519]. Twelve of these 55 molecules are new to PNNL. Spectra for these molecules will be indispensable, particularly for biomass burning detection. The PNNL database contains calibration-quality composite spectra given at atmospheric pressure and three temperatures (5 °C, 25 °C, and 50 °C). All these cross-sections were measured using the FT-IR technique with $0.112 cm^{-1}$ spectral resolution on a Bruker IFS 66v/S spectrometer.

In addition, a large portion of new molecules of atmospheric interest was taken from the 2013 review by Hodnebrog et al. [520]. The data presented in this review are more varied than PNNL considering spectral resolution, while containing all the strong spectral features important in radiative forcing calculations (on Earth). The subset of air and nitrogen broadened cross-sections from this review is for 700–750 Torr pressure range and room temperature. Some lower-temperature data for 253 K from Highwood and Shine [521] were also included into HITRAN2016. Finally, more recently measured data were taken from Wagner and Birk for $BrONO_2$ [522], Harrison et al. for CFC-12 [523], HCFC-22 [524], $CCl_4$ [525], HFC-23 [526], HFC-134a [527], Reed and Hodges (2015) for ethane [528], as well as newly measured and revised data for many molecules from Refs. [529–540].

The summary on the new and updated compounds divided by categories is presented in Table 9. These categories are implemented in HITRANonline for the convenience of users to browse the data. This summary does not include those compounds that
<table><caption>**Table 10**
Summary for the updates for compounds already existing in HITRAN2012.</caption><thead><tr><th>Molecule</th><th>CAS<sup>♦</sup></th><th>Wavenumber range (cm<sup>-1</sup>)</th><th>T (K)</th><th>P (Torr)</th><th>Resolution (cm<sup>-1</sup>)</th><th>Broadener</th><th>Reference</th></tr></thead><tbody><tr><td>Acetylaldehyde</td><td>75-07-0</td><td>510-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Bromine nitrate</td><td>40423-14-1</td><td>765-1320</td><td>204-293</td><td>0-141</td><td>0.014</td><td>air</td><td>Wagner and Birk (2016) [522]</td></tr><tr><td>Carbon tetrachloride</td><td>56-23-5</td><td>700-860</td><td>207-297</td><td>7-760</td><td>0.01-0.112</td><td>air</td><td>Harrison et al. JQSRT (2016) [525], Wallington et al. (2016) [540]*</td></tr><tr><td>CFC-11</td><td>75-69-4</td><td>570-6500</td><td>278-323</td><td>700-760</td><td>0.112-0.5</td><td>N<sub>2</sub>, air</td><td>Sharpe et al. (2004) [314], Sihra et al. (2001) [542]*</td></tr><tr><td>CFC-113</td><td>76-13-1</td><td>620-5000</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>CFC-114</td><td>76-14-2</td><td>600-5000</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>CFC-115</td><td>76-15-3</td><td>525-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]*</td></tr><tr><td>CFC-12</td><td>75-71-8</td><td>800-1270</td><td>189-295</td><td>7-761</td><td>0.01-0.03</td><td>air</td><td>Harrison AMT (2015) [523]</td></tr><tr><td>CFC-13</td><td>75-72-9</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]*</td></tr><tr><td>Ethane</td><td>74-84-0</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]*, Reed et al. (2015) [528]</td></tr><tr><td>Ethylene</td><td>74-85-1</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]*</td></tr><tr><td>Formaldehyde</td><td>50-00-0</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]*</td></tr><tr><td>Formic acid</td><td>64-18-6</td><td>540-7200</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]*</td></tr><tr><td>HCFC-123</td><td>306-83-2</td><td>400-6500</td><td>278-323</td><td>700-760</td><td>0.112-0.5</td><td>N<sub>2</sub>, air</td><td>Sharpe et al. (2004) [314], Sihra et al. (2001) [542]*</td></tr><tr><td>HCFC-124</td><td>2837-89-0</td><td>400-6500</td><td>278-323</td><td>700-760</td><td>0.112-0.5</td><td>N<sub>2</sub>, air</td><td>Sharpe et al. (2004) [314], Sihra et al. (2001) [542]*</td></tr><tr><td>HCFC-141b</td><td>1717-00-6</td><td>500-6500</td><td>278-323</td><td>700-760</td><td>0.112-0.5</td><td>N<sub>2</sub>, air</td><td>Sharpe et al. (2004) [314], Sihra et al. (2001) [542]*</td></tr><tr><td>HCFC142b</td><td>75-68-3</td><td>500-6500</td><td>278-323</td><td>700-760</td><td>0.112-0.5</td><td>N<sub>2</sub>, air</td><td>Sharpe et al. (2004) [314], Sihra et al. (2001) [542]*</td></tr><tr><td>HCFC-21</td><td>75-43-4</td><td>600-7300</td><td>278-323</td><td>700-760</td><td>0.112-0.5</td><td>N<sub>2</sub>, air</td><td>Sharpe et al. (2004) [314], Sihra et al. (2001) [542]*</td></tr><tr><td>HCFC-22</td><td>75-45-6</td><td>720-1380</td><td>190-295</td><td>7-762</td><td>0.01-0.03</td><td>air</td><td>Harrison AMT (2016) [524]</td></tr><tr><td>HCFC-225ca</td><td>422-56-0</td><td>650-1400</td><td>296</td><td>700</td><td>0.5</td><td>air</td><td>Sihra et al. (2001) [542]</td></tr><tr><td>HCFC-225cb</td><td>507-55-1</td><td>700-1400</td><td>296</td><td>700</td><td>0.5</td><td>air</td><td>Sihra et al. (2001) [542]</td></tr><tr><td>Hexafluoroethane</td><td>76-16-4</td><td>400-6500</td><td>253-323</td><td>0-760</td><td>0.01-0.5</td><td>N<sub>2</sub>, air, self</td><td>Highwood and Shine (2000) [521], Bravo et al. (2010b) [543], Sihra et al. (2001) [542]*, Sharpe et al. (2004) [314]</td></tr><tr><td>HFC-125</td><td>354-33-6</td><td>450-6500</td><td>278-323</td><td>700-760</td><td>0.112-0.5</td><td>N<sub>2</sub>, air</td><td>Young et al. (2009b) [544], Sharpe et al. (2004) [314], Sihra et al. (2001) [542]*</td></tr><tr><td>HFC-134</td><td>359-35-3</td><td>350-6500</td><td>278-323</td><td>700-760</td><td>0.112-0.5</td><td>N<sub>2</sub>, air</td><td>Sharpe et al. (2004) [314], Sihra et al. (2001) [542]*</td></tr><tr><td>HFC-134a</td><td>811-97-2</td><td>750-1600</td><td>190-296</td><td>22-761</td><td>0.015</td><td>air</td><td>Harrison JQSRT (2015) [527]</td></tr><tr><td>HFC-143a</td><td>420-46-2</td><td>500-6500</td><td>253-323</td><td>0-760</td><td>0.03-0.5</td><td>N<sub>2</sub>, air, self</td><td>Highwood and Shine (2000) [521]*, Sharpe et al. (2004) [314], Sihra et al. (2001) [542]*, Le Bris and Graham. JQSRT (2015) [535]</td></tr><tr><td>HFC-152a</td><td>75-37-6</td><td>400-6500</td><td>253-323</td><td>0-760</td><td>0.03-0.5</td><td>N<sub>2</sub>, air, self</td><td>Highwood and Shine (2000) [521], Sharpe et al. (2004) [314], Sihra et al. (2001) [542]*</td></tr><tr><td>HFC-32</td><td>75-10-5</td><td>400-6500</td><td>253-323</td><td>0-760</td><td>0.03-0.5</td><td>N<sub>2</sub>, air, self</td><td>Highwood and Shine (2000) [521], Sharpe et al. (2004) [314], Gohar et al. (2004) [545], Johnson et al. (2010) [519]*</td></tr><tr><td>Hydrogen peroxide</td><td>7722-84-1</td><td>510-7500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]*</td></tr><tr><td>Methylbromide</td><td>74-83-9</td><td>500-6500</td><td>278-323</td><td>700-760</td><td>0.112-0.5</td><td>N<sub>2</sub>, air</td><td>Sharpe et al. (2004) [314]*,</td></tr><tr><td>Phosphine</td><td>7803-51-2</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]*</td></tr><tr><td>Propane</td><td>74-98-6</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Tetrafluoromethane</td><td>75-73-0</td><td>500-6500</td><td>278-323</td><td>700-760</td><td>0.112-0.5</td><td>N<sub>2</sub>, air</td><td>Sharpe et al. (2004) [314], Hurley et al. (2005) [546]*</td></tr><tr><td>Toluene</td><td>108-88-3</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Trifluoromethylsulfur pentafluoride</td><td>373-80-8</td><td>100-6500</td><td>278-323</td><td>760</td><td>0.112-0.9</td><td>N<sub>2</sub></td><td>Nielsen et al. (2002) [547]*</td></tr><tr><td>m-Xylene</td><td>108-38-3</td><td>580-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>o-Xylene</td><td>95-47-6</td><td>600-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>p-Xylene</td><td>106-42-3</td><td>580-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr></tbody></table>

♦Chemical Abstracts Service number

*Data from these sources can be found in the alternate folder.
<table><caption>**Table 11**
Summary of the new compounds for which cross-sections were added in HITRAN.</caption><thead><tr><th>Molecule</th><th>CAS</th><th>Wavenumber range, cm<sup>-1</sup></th><th>T, K</th><th>P,Torr</th><th>Resolution, cm<sup>-1</sup></th><th>Broadener</th><th>Reference</th></tr></thead><tbody><tr><td>(E)-1-Chloro-3,3,3-trifluoroprop-1-ene</td><td>102687-65-0</td><td>600-2000</td><td>295</td><td>700</td><td>0.25</td><td>air</td><td>Andersen et al. (2008) [553]</td></tr><tr><td>(E)-HFC-1225ye</td><td>5595-10-8</td><td>650-2000</td><td>296</td><td>700</td><td>0.25</td><td>air</td><td>Hurley et al. (2007) [554]</td></tr><tr><td>(Perfluoro-n-butyl)-ethylene</td><td>19430-93-4</td><td>650-1999</td><td>298</td><td>700</td><td>0.25</td><td>air</td><td>Andersen et al. (2012b) [555]</td></tr><tr><td>(Perfluoro-n-octyl)-ethylene</td><td>21652-58-4</td><td>650-1999</td><td>298</td><td>700</td><td>0.25</td><td>air</td><td>Andersen et al. (2012b) [555]</td></tr><tr><td>(Z)-HFC-1225ye</td><td>5528-43-8</td><td>650-2000</td><td>296</td><td>700</td><td>0.25</td><td>air</td><td>Hurley et al. (2007) [554]</td></tr><tr><td>(Z)-HFC-1234ze</td><td>29118-25-0</td><td>600-2000</td><td>296</td><td>700</td><td>0.25</td><td>air</td><td>Nilsson et al. (2009) [556]</td></tr><tr><td>1,1,1,2-Tetrachloro-ethane</td><td>630-20-6</td><td>530-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>1,1,2,2-Tetrachloro ethane</td><td>79-34-5</td><td>530-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>1,1,2,2-Tetrafluoro-1,2-dimethoxyethane</td><td>73287-23-7</td><td>150-1900</td><td>296</td><td>700</td><td>0.25</td><td>air</td><td>Andersen et al. (2004) [557]</td></tr><tr><td>1,1,2,2-Tetrafluoro-3-methoxypropane</td><td>60598-17-6</td><td>450-3200</td><td>298</td><td></td><td>1.0</td><td></td><td>Oyaro et al. (2004) [558]</td></tr><tr><td>1,1,2-Trichloro-ethane</td><td>79-00-5</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>1,1,2-Trifluoro-2-(trifluoromethoxy)-ethane</td><td>84011-06-3</td><td>440-3200</td><td>298</td><td></td><td>1.0</td><td></td><td>Oyaro et al. (2005) [559]</td></tr><tr><td>1,1-Dichloroethane</td><td>75-34-3</td><td>560-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>1,2-Dichloropropane</td><td>78-87-5</td><td>590-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>1,2-Diclorobenzene</td><td>95-50-1</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>1,2-Difluoro-1,2-dichloroethane</td><td>431-06-1</td><td>550-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>1,3-Butadiene</td><td>106-99-0</td><td>530-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>1,3-Dichlorobenzene</td><td>541-73-1</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>1,3-Dichloropropane</td><td>142-28-9</td><td>570-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>1,4-Dichlorobenzene</td><td>106-46-7</td><td>600-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>1-Butene</td><td>25167-67-3</td><td>525-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>1-Ethoxy-1,1,2,3,3,3-hexafluoropropane</td><td>380-34-7</td><td>400-3500</td><td>298</td><td></td><td>1.0</td><td></td><td>Oyaro et al. (2005) [559]</td></tr><tr><td>1H,1H,2H,2H-Perfluorononan-1-ol</td><td>755-02-2</td><td>500-2250</td><td>296</td><td>700</td><td>0.5</td><td>air</td><td>Waterland et al. (2005) [560]</td></tr><tr><td>1H,1H,2H,2H-Perfluoroundecan-1-ol</td><td>87017-97-8</td><td>600-2000</td><td>296</td><td>700</td><td>0.5</td><td>air</td><td>Waterland et al. (2005) [560]</td></tr><tr><td>1-Nonene</td><td>124-11-8</td><td>550-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>1-Penten-3-ol</td><td>616-25-1</td><td>550-7300</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>2,2,2-trifluoro-acetaldehyde</td><td></td><td>400-2500</td><td>296-298</td><td>700</td><td>0.5-1.0</td><td>air</td><td>Sellevag et al. (2004a) [561], Hashikawa et al. (2004) [562]*</td></tr><tr><td>2,2,2-Trifluoroethanol</td><td>75-89-8</td><td>70-7250</td><td>278-323</td><td>760</td><td>0.112-1.0</td><td>N<sub>2</sub></td><td>Sellevag et al. (2004a) [561], Hashikawa et al. (2004) [562]*</td></tr><tr><td>2,2,3,3,4,4,4-Heptafluorobutan-1-ol</td><td>375-01-9</td><td>400-4001</td><td>298</td><td></td><td>0.01</td><td></td><td>Sellevag et al. (2004a) [561], Hashikawa et al. (2004) [562]*</td></tr><tr><td>2,2,3,3-Tetrafluoro-1-propanol</td><td>76-37-9</td><td>400-4000</td><td>298</td><td></td><td></td><td></td><td>Sellevag et al. (2007) [533]*, Bravo et al. (2010a) [564]</td></tr><tr><td>2,2,3,4,4,4-Hexafluoro-1-butanol</td><td>382-31-0</td><td>400-4000</td><td>298</td><td></td><td></td><td></td><td>Sellevag et al. (2007) [533]</td></tr><tr><td>2,2-Difluoroethanol</td><td>359-13-7</td><td>70-4800</td><td>293</td><td></td><td>1.0</td><td></td><td>Sellevag et al. (2007) [533]</td></tr><tr><td>2,3-Butanedione</td><td>431-03-8</td><td>580-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>2,3-Dimethylfuran</td><td>14920-89-9</td><td>510-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>2,5-Dimethylfuran</td><td>625-86-5</td><td>550-7000</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>2,6-Dimethoxyphenol</td><td>91-10-1</td><td>580-6500</td><td>323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>2-Carene</td><td>554-61-0</td><td>600-7300</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>2-Ethyltoluene</td><td>611-14-3</td><td>520-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>2-Fluoroethanol</td><td>371-62-0</td><td>80-7250</td><td>293-323</td><td>760</td><td>0.112-1.0</td><td>N<sub>2</sub></td><td>Sellevag et al. (2004b) [563]</td></tr><tr><td>2H, 3H-Perfluoropentane</td><td>138495-42-8</td><td>500-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>2-Hexanol</td><td>626-93-7</td><td>520-7250</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>2-Methylfuran</td><td>534-22-5</td><td>550-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>2-Nonanone</td><td>821-55-6</td><td>550-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>2-Pentylfuran</td><td>3777-69-3</td><td>550-7300</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>2-Vinylpyridine</td><td>100-69-6</td><td>540-7300</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>3,3,3-Trifluoropropanal</td><td>460-40-2</td><td>400-3500</td><td>298</td><td></td><td>1.0</td><td></td><td>Sellevag et al. (2004a) [561]</td></tr><tr><td>3,3,4,4,5,5,6,6,7,7,7-Undecafluoro-heptan-1-ol</td><td>185689-57-0</td><td>600-2000</td><td>296</td><td>700</td><td>0.5</td><td>air</td><td>Waterland et al. (2005) [560]</td></tr><tr><td>3,3-Demethyl-2-pentanol</td><td>19781-24-9</td><td>520-7250</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>3-Carene</td><td>13466-78-9</td><td>600-7300</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>3-Methoxyphenol</td><td>150-19-6</td><td>550-6500</td><td>323-333</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>3-Methylfuran</td><td>930-27-8</td><td>550-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>3-Pentanol</td><td>584-02-1</td><td>570-7250</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr></tbody></table>
<table><caption>**Table 11 (continued)**</caption><thead><tr><th>Molecule</th><th>CAS</th><th>Wavenumber range, cm<sup>-1</sup></th><th>T, K</th><th>P,Torr</th><th>Resolution, cm<sup>-1</sup></th><th>Broadener</th><th>Reference</th></tr></thead><tbody><tr><td>4-Ethyltoluene</td><td>622-96-8</td><td>600-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>4-Methyl-1-pentanol</td><td>626-89-1</td><td>520-7250</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>4-Methylvaleric acid</td><td>646-07-1</td><td>500-7300</td><td>323-338</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>4-Penten-1-ol</td><td>821-09-0</td><td>520-7400</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>5-Nonanol</td><td>623-93-8</td><td>580-7200</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>Acetic acid</td><td>64-19-7</td><td>550-7100</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Acetol</td><td>116-09-6</td><td>435-7200</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>Acrolein</td><td>107-02-8</td><td>540-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Acrylic acid</td><td>79-10-7</td><td>525-6500</td><td>323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>Acrylonitrile</td><td>107-13-1</td><td>550-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Allyl trifluoroacetate</td><td>383-67-5</td><td>600-2000</td><td>298</td><td></td><td>0.03</td><td>air</td><td>Rodrigues et al. (2016) [538]</td></tr><tr><td>alpha-Pinene (1S) (-)</td><td>7785-26-4</td><td>600-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Benzaldehyde</td><td>100-52-7</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Benzyl alcohol</td><td>100-51-6</td><td>550-7400</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>beta-Pinene (1S) (-)</td><td>18172-67-3</td><td>600-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>bis (2-Chloroethyl) ether</td><td>111-44-4</td><td>550-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Bromochloromethane</td><td>74-97-5</td><td>550-7100</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Bromoform</td><td>75-25-2</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>C<sub>2</sub>Cl<sub>3</sub>H<sub>3</sub></td><td>71-55-6</td><td>500-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>C<sub>4</sub>H<sub>9</sub>F<sub>3</sub>O<sub>2</sub></td><td>383-63-1</td><td>500-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Carbon disulfide</td><td>75-15-0</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>CF<sub>3</sub>CH<sub>2</sub>CH<sub>2</sub>OH</td><td>2240-88-2</td><td>400-4000</td><td>296-298</td><td>700</td><td>0.5</td><td>air</td><td>Waterland et al. (2005) [560], Sellevag et al. (2007) [533]*</td></tr><tr><td>CFC-112</td><td>76-12-0</td><td>550-6500</td><td>278-323</td><td>760</td><td>0.112-1.0</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314], Davis et al. (2016) [529]*</td></tr><tr><td>CFC-112a</td><td>76-11-9</td><td>550-6500</td><td>278-323</td><td>760</td><td>0.112-1.0</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314], Davis et al. (2016) [529]*</td></tr><tr><td>CFC-113a</td><td>354-58-5</td><td>550-1730</td><td>295-296</td><td>2.7</td><td>0.01-1.0</td><td>N<sub>2</sub></td><td>Davis et al. (2016) [529]*, Etminan et al. (2014) [530]</td></tr><tr><td>CFC-114a</td><td>374-07-2</td><td>550-1397</td><td>296</td><td></td><td>1.0</td><td>N<sub>2</sub></td><td>Davis et al. (2016) [529]</td></tr><tr><td>Chloroacetone</td><td>78-95-5</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Chlorobenzene</td><td>108-90-7</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Chloroethane</td><td>75-00-3</td><td>590-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Chloromethanol</td><td></td><td>657-2500</td><td>295</td><td>700</td><td>0.25</td><td>N<sub>2</sub></td><td>Wallington et al. (2000) [565]</td></tr><tr><td>Cineole</td><td>470-82-6</td><td>520-7300</td><td>323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>cis-1,3-Dichloro propene</td><td>10061-01-5</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Crotonaldehyde</td><td>123-73-9</td><td>500-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>Diacetone alcohol</td><td>123-42-2</td><td>520-7000</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>Dibromomethane</td><td>74-95-3</td><td>500-7100</td><td>278-323</td><td>700-760</td><td>0.112-0.5</td><td>N<sub>2</sub>, air</td><td>Sharpe et al. (2004) [314], Sihra et al. (2001) [542]*</td></tr><tr><td>Dichloromethane</td><td>75-09-2</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314], Wallington et al. (2016) [540]*</td></tr><tr><td>Dichloromethanol</td><td></td><td>657-2500</td><td>295</td><td>700</td><td>0.25</td><td>N<sub>2</sub></td><td>Wallington et al. (2000) [565]</td></tr><tr><td>Diethylamine</td><td>109-89-7</td><td>590-7000</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Diiodomethane</td><td>75-11-6</td><td>530-7100</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Diisopropylamine</td><td>108-18-9</td><td>550-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Dimethyl disulfide</td><td>624-92-0</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Dimethyl ether</td><td>115-10-6</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Dimethyl sulfate</td><td>77-78-1</td><td>525-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Dimethyl sulfide</td><td>75-18-3</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Dimethyl sulfoxide</td><td>67-68-5</td><td>575-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Dimethylamine</td><td>124-40-3</td><td>550-6700</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>D-Limonene</td><td>5989-27-5</td><td>520-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>DL-Limonene</td><td>138-86-3</td><td>580-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>E-C10F18</td><td>60433-12-7</td><td>650-1500</td><td>296</td><td>700</td><td>0.5</td><td>air</td><td>Shine et al. (2005) [566]</td></tr><tr><td>EDB</td><td>106-93-4</td><td>570-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Ethyl acetate</td><td>141-78-6</td><td>565-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Ethyl acrylate</td><td>140-88-5</td><td>580-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Ethyl alcohol</td><td>64-17-5</td><td>600-7500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Ethyl benzoate</td><td>93-89-0</td><td>600-6500</td><td>323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>Ethyl formate</td><td>109-94-4</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr></tbody></table>
<table>
  <tbody>
    <tr>
      <td>Ethylamine</td>
      <td>75-04-7</td>
      <td>600-7000</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Ethylenediamine</td>
      <td>107-15-3</td>
      <td>550-6500</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Ethyliodide</td>
      <td>75-03-6</td>
      <td>600-6500</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>EVE</td>
      <td>109-92-2</td>
      <td>570-6500</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Fluoroether E-1</td>
      <td>3330-15-2</td>
      <td>450-1450</td>
      <td>298</td>
      <td></td>
      <td>1.0</td>
      <td></td>
      <td>Oyaro et al. (2005) [559]</td>
    </tr>
    <tr>
      <td>Formic acid, dimer</td>
      <td>14523-98-9</td>
      <td>540-7200</td>
      <td>278-298</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Furan</td>
      <td>110-00-9</td>
      <td>550-6500</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Furfural</td>
      <td>98-01-1</td>
      <td>550-6500</td>
      <td>298-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Johnson et al. (2010) [519]</td>
    </tr>
    <tr>
      <td>Furfuryl alcohol</td>
      <td>98-00-0</td>
      <td>550-7300</td>
      <td>298-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Geraniol</td>
      <td>106-24-1</td>
      <td>600-6500</td>
      <td>323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Johnson et al. (2010) [519]</td>
    </tr>
    <tr>
      <td>Glycolaldehyde</td>
      <td>141-46-8</td>
      <td>570-6500</td>
      <td>298-332</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Johnson et al. (2010) [519]</td>
    </tr>
    <tr>
      <td>Glyoxal</td>
      <td>107-22-2</td>
      <td>600-6500</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Johnson et al. (2010) [519]</td>
    </tr>
    <tr>
      <td>Guaiacol</td>
      <td>90-05-1</td>
      <td>520-7250</td>
      <td>298-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Johnson et al. (2010) [519]</td>
    </tr>
    <tr>
      <td>Halon-1201</td>
      <td>1511-62-2</td>
      <td>500-1550</td>
      <td>296</td>
      <td>700</td>
      <td>0.5</td>
      <td>air</td>
      <td>Sihra et al. (2001) [542]</td>
    </tr>
    <tr>
      <td>Halon-1202</td>
      <td>75-61-6</td>
      <td>575-6500</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Halon-1211</td>
      <td>353-59-3</td>
      <td>500-6500</td>
      <td>278-323</td>
      <td>700-760</td>
      <td>0.112-0.5</td>
      <td>N<sub>2</sub>, air</td>
      <td>Sharpe et al. (2004) [314], Sihra et al. (2001) [542]*</td>
    </tr>
    <tr>
      <td>Halon-1301</td>
      <td>75-63-8</td>
      <td>510-6500</td>
      <td>278-323</td>
      <td>700-760</td>
      <td>0.112-0.5</td>
      <td>N<sub>2</sub>, air</td>
      <td>Sharpe et al. (2004) [314], Sihra et al. (2001) [542]*</td>
    </tr>
    <tr>
      <td>Halon-2311</td>
      <td>151-67-7</td>
      <td>600-1499</td>
      <td>298</td>
      <td>700</td>
      <td>0.25</td>
      <td>air</td>
      <td>Andersen et al. (2012a) [567]</td>
    </tr>
    <tr>
      <td>Halon-2402</td>
      <td>124-73-2</td>
      <td>500-6500</td>
      <td>278-323</td>
      <td>700-760</td>
      <td>0.112-0.5</td>
      <td>N<sub>2</sub>, air</td>
      <td>Sharpe et al. (2004) [314], Sihra et al. (2001) [542]*</td>
    </tr>
    <tr>
      <td>HCFC-121</td>
      <td>354-14-3</td>
      <td>560-6500</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>HCFC-132a</td>
      <td>354-23-4</td>
      <td>520-6500</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>HCFC-133a</td>
      <td>75-88-7</td>
      <td>500-7100</td>
      <td>278-323</td>
      <td>7-760</td>
      <td>0.01-1.0</td>
      <td>N<sub>2</sub>, He</td>
      <td>Sharpe et al. (2004) [314], McGill et al. (2015) [536]*, Etminan et al. (2014) [530]</td>
    </tr>
    <tr>
      <td>HCFE-235ca2</td>
      <td>13838-16-9</td>
      <td>600-1450</td>
      <td>298</td>
      <td>700</td>
      <td>0.25</td>
      <td>air</td>
      <td>Andersen et al. (2012a) [567]</td>
    </tr>
    <tr>
      <td>HCFE-235da2</td>
      <td>26675-46-7</td>
      <td>350-4000</td>
      <td>296-298</td>
      <td>0-700</td>
      <td>0.25-1.0</td>
      <td>air, self</td>
      <td>Andersen et al. (2010) [568], Ryan and Nielsen (2010) [569]*, Sihra et al. (2001) [542]*</td>
    </tr>
    <tr>
      <td>Heptafluorobutyraldehyde</td>
      <td>375-02-0</td>
      <td>600-2500</td>
      <td>296</td>
      <td>700</td>
      <td>0.5</td>
      <td>air</td>
      <td>Hashikawa et al. (2004) [562]</td>
    </tr>
    <tr>
      <td>Hexachloro-1,3-butadiene</td>
      <td>87-68-3</td>
      <td>530-6500</td>
      <td>298-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Hexachlorocyclopentadiene</td>
      <td>77-47-4</td>
      <td>575-6500</td>
      <td>323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Hexafluorobenzene</td>
      <td>392-56-3</td>
      <td>580-6500</td>
      <td>298-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Hexafluoropropene</td>
      <td>116-15-4</td>
      <td>100-6500</td>
      <td>278-323</td>
      <td>740-760</td>
      <td>0.112-1.0</td>
      <td>N<sub>2</sub>, air</td>
      <td>Sharpe et al. (2004) [314], Acerboni et al. (2001) [570]*</td>
    </tr>
    <tr>
      <td>Hexyl acetate</td>
      <td>142-92-7</td>
      <td>580-6500</td>
      <td>298-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Johnson et al. (2010) [519]</td>
    </tr>
    <tr>
      <td>HFC-1234yf</td>
      <td>754-12-1</td>
      <td>700-2000</td>
      <td>296</td>
      <td>700</td>
      <td>0.25</td>
      <td>air</td>
      <td>Nielsen et al. (2007) [571]</td>
    </tr>
    <tr>
      <td>HFC-1345zfc</td>
      <td>374-27-6</td>
      <td>650-1999</td>
      <td>298</td>
      <td>700</td>
      <td>0.25</td>
      <td>air</td>
      <td>Andersen et al. (2012b) [555]</td>
    </tr>
    <tr>
      <td>HFC-143</td>
      <td>430-66-0</td>
      <td>350-1550</td>
      <td>296</td>
      <td>700</td>
      <td>0.5</td>
      <td>air</td>
      <td>Sihra et al. (2001) [542]</td>
    </tr>
    <tr>
      <td>HFC-152</td>
      <td>624-72-6</td>
      <td>700-3100</td>
      <td>296</td>
      <td>700</td>
      <td>0.25</td>
      <td>air</td>
      <td>Wallington et al. (1994) [572]</td>
    </tr>
    <tr>
      <td>HFC-161</td>
      <td>353-36-6</td>
      <td>350-1600</td>
      <td>296</td>
      <td>700</td>
      <td>0.5</td>
      <td>air</td>
      <td>Sihra et al. (2001) [542]</td>
    </tr>
    <tr>
      <td>HFC-227ca</td>
      <td>2252-84-8</td>
      <td>400-1550</td>
      <td>296</td>
      <td>700</td>
      <td>0.5</td>
      <td>air</td>
      <td>Sihra et al. (2001) [542]</td>
    </tr>
    <tr>
      <td>HFC-227ea</td>
      <td>431-89-0</td>
      <td>400-6500</td>
      <td>278-323</td>
      <td>700-760</td>
      <td>0.112-0.5</td>
      <td>N<sub>2</sub>, air</td>
      <td>Sharpe et al. (2004) [314], Gohar et al. (2004) [545]</td>
    </tr>
    <tr>
      <td>HFC-23</td>
      <td>75-46-7</td>
      <td>950-1500</td>
      <td>187-295</td>
      <td>23-763</td>
      <td>0.015</td>
      <td>Air</td>
      <td>Harrison JQSRT (2013) [526], Sihra et al. (2001) [542]</td>
    </tr>
    <tr>
      <td>HFC-236cb</td>
      <td>677-56-5</td>
      <td>300-1550</td>
      <td>296</td>
      <td>700</td>
      <td>0.5</td>
      <td>air</td>
      <td>Sihra et al. (2001) [542]</td>
    </tr>
    <tr>
      <td>HFC-236fa</td>
      <td>690-39-1</td>
      <td>350-1500</td>
      <td>296</td>
      <td>700</td>
      <td>0.5</td>
      <td>air</td>
      <td>Sihra et al. (2001) [542]</td>
    </tr>
    <tr>
      <td>HFC-245cb</td>
      <td>1814-88-6</td>
      <td>400-1550</td>
      <td>296</td>
      <td>700</td>
      <td>0.5</td>
      <td>air</td>
      <td>Sihra et al. (2001) [542]</td>
    </tr>
    <tr>
      <td>HFC-245fa</td>
      <td>460-73-1</td>
      <td>640-1500</td>
      <td>296</td>
      <td>700</td>
      <td>0.5</td>
      <td>air</td>
      <td>Sihra et al. (2001) [542]</td>
    </tr>
    <tr>
      <td>HFC-272ca</td>
      <td>420-45-1</td>
      <td>300-1500</td>
      <td>296</td>
      <td>700</td>
      <td>0.5</td>
      <td>air</td>
      <td>Sihra et al. (2001) [542]</td>
    </tr>
    <tr>
      <td>HFC-329p</td>
      <td>375-17-7</td>
      <td>500-4000</td>
      <td>296</td>
      <td>700</td>
      <td>0.25</td>
      <td>air</td>
      <td>Young et al. (2009b) [544]</td>
    </tr>
    <tr>
      <td>HFC-365mfc</td>
      <td>406-58-6</td>
      <td>600-2000</td>
      <td>296</td>
      <td>700</td>
      <td>0.25</td>
      <td>air</td>
      <td>Inoue et al. (2008) [573]</td>
    </tr>
    <tr>
      <td>HFC-41</td>
      <td>593-53-3</td>
      <td>500-6500</td>
      <td>278-323</td>
      <td>700-760</td>
      <td>0.112-0.5</td>
      <td>N<sub>2</sub>, air</td>
      <td>Sharpe et al. (2004) [314], Sihra et al. (2001) [542]*</td>
    </tr>
    <tr>
      <td>HFE-125</td>
      <td>3822-68-2</td>
      <td>400-1650</td>
      <td>296</td>
      <td>700</td>
      <td>0.5</td>
      <td>air</td>
      <td>Sihra et al. (2001) [542]</td>
    </tr>
    <tr>
      <td>HFE-143a</td>
      <td>421-14-7</td>
      <td>550-1550</td>
      <td>296</td>
      <td>700</td>
      <td>0.5</td>
      <td>air</td>
      <td>Sihra et al. (2001) [542]</td>
    </tr>
    <tr>
      <td>HFE-216</td>
      <td>1187-93-5</td>
      <td>850-1999</td>
      <td>296</td>
      <td>700</td>
      <td>0.25</td>
      <td>air</td>
      <td>Mashino et al. (2000) [574]</td>
    </tr>
    <tr>
      <td>HFE-227ea</td>
      <td>2356-62-9</td>
      <td>400-3200</td>
      <td>298</td>
      <td></td>
      <td>1.0</td>
      <td></td>
      <td>Oyaro et al. (2005) [559]</td>
    </tr>
    <tr>
      <td>HFE-236ea2</td>
      <td>57041-67-5</td>
      <td>450-3200</td>
      <td>298</td>
      <td>700</td>
      <td>0.25-1.0</td>
      <td>air</td>
      <td>Andersen et al. (2010) [568]*, Oyaro et al. (2005) [559]</td>
    </tr>
    <tr>
      <td>HFE-245fa2</td>
      <td>1885-48-9</td>
      <td>350-3200</td>
      <td>296-298</td>
      <td>700</td>
      <td>0.5-1.0</td>
      <td>air</td>
      <td>Oyaro et al. (2005) [559]*, Sihra et al. (2001) [542]</td>
    </tr>
    <tr>
      <td>HFE-263fb1</td>
      <td>460-43-5</td>
      <td>450-3300</td>
      <td>296-298</td>
      <td>700</td>
      <td>0.25-1.0</td>
      <td>air</td>
      <td>Osterstrom et al. (2012) [575], Oyaro et al. (2005) [559]*</td>
    </tr>
    <tr>
      <td>HFE-263m1</td>
      <td>690-22-2</td>
      <td>450-3200</td>
      <td>298</td>
      <td></td>
      <td>1.0</td>
      <td></td>
      <td>Oyaro et al. (2005) [559]</td>
    </tr>
    <tr>
      <td>HFE-329me3</td>
      <td>428454-68-6</td>
      <td>600-2000</td>
      <td>296</td>
      <td>700</td>
      <td>0.25</td>
      <td>air</td>
      <td>Wallington et al. (2004) [576]</td>
    </tr>
    <tr>
      <td>HFE-338mec3</td>
      <td>56860-85-6</td>
      <td>500-3500</td>
      <td>296-298</td>
      <td>700</td>
      <td>0.25-1.0</td>
      <td>air</td>
      <td>Wallington et al. (2004) [576], Oyaro et al. (2005) [559]*</td>
    </tr>
    <tr>
      <td>HFE-347mcc3</td>
      <td>375-03-1</td>
      <td>700-1400</td>
      <td>298</td>
      <td></td>
      <td>0.03</td>
      <td></td>
      <td>Bravo et al. (2010a) [564]</td>
    </tr>
    <tr>
      <td>HFE-347mmz1</td>
      <td>28523-86-6</td>
      <td>400-4000</td>
      <td>298</td>
      <td>0-700</td>
      <td>0.25-1.0</td>
      <td>air, self</td>
      <td>Andersen et al. (2010) [568], Ryan and Nielsen (2010) [569]*</td>
    </tr>
    <tr>
      <td>HFE-356mff2</td>
      <td>333-36-8</td>
      <td>475-3100</td>
      <td>296-298</td>
      <td>700</td>
      <td>0.5-1.0</td>
      <td>air</td>
      <td>Oyaro et al. (2004) [558]*, Sihra et al. (2001) [542]</td>
    </tr>
  </tbody>
</table>
<table><caption>**Table 11 (continued)**</caption><thead><tr><th>Molecule</th><th>CAS</th><th>Wavenumber range, cm<sup>-1</sup></th><th>T, K</th><th>P,Torr</th><th>Resolution, cm<sup>-1</sup></th><th>Broadener</th><th>Reference</th></tr></thead><tbody><tr><td>HFE-356mmz1</td><td>13171-18-1</td><td>450-3200</td><td>298</td><td></td><td>1.0</td><td></td><td>Oyaro et al. (2004) [558]</td></tr><tr><td>HFE-365mcf3</td><td>378-16-5</td><td>435-3150</td><td>298</td><td></td><td>1.0</td><td></td><td>Oyaro et al. (2004) [558]</td></tr><tr><td>HFE-449s1</td><td></td><td>350-1550</td><td>296-298</td><td>0-700</td><td>0.01-0.5</td><td>air, self</td><td>Sihra et al. (2001) [542]*, Bravo et al. (2010a) [564]</td></tr><tr><td>HFE-7200</td><td></td><td>500-1600</td><td>296-298</td><td>0-700</td><td>0.01-0.5</td><td>air, self</td><td>Sihra et al. (2001) [542]*, Bravo et al. (2010a) [564]</td></tr><tr><td>HFE-7300</td><td>132182-92-4</td><td>600-2000</td><td>298</td><td></td><td>1.0</td><td></td><td>Rodriguez et al. (2014) [539]</td></tr><tr><td>HFE-7500</td><td>297730-93-9</td><td>600-2000</td><td>298</td><td></td><td>1.0</td><td></td><td>Rodriguez et al. (2014) [539]</td></tr><tr><td>HFIP</td><td></td><td>530-3400</td><td>304-362</td><td></td><td>0.1</td><td></td><td>Godin et al. (2017)</td></tr><tr><td>HFO-1243zf</td><td>677-21-4</td><td>500-1999</td><td>296-298</td><td>700</td><td>0.25-1.0</td><td>air, He</td><td>Andersen et al. (2012b) [555], Gonzalez et al. (2015) [534]*</td></tr><tr><td>(E)-HFC-1234ze</td><td>1645-83-6</td><td>650-2000</td><td>296</td><td>700</td><td>0.25</td><td>air</td><td>Sondergaard et al. (2007) [577]</td></tr><tr><td>HFO-1438ezy(E)</td><td></td><td>600-1997</td><td>296</td><td></td><td>1.0</td><td>He</td><td>Papadimitriou and Burkholder. (2016) [537]</td></tr><tr><td>HG-01</td><td>188690-78-0</td><td>25-2999</td><td>296</td><td></td><td>1.0</td><td>air</td><td>Myhre et al. (1999) [578]</td></tr><tr><td>HG'-02</td><td>485399-46-0</td><td>150-1800</td><td>296</td><td>700</td><td>0.25</td><td>air</td><td>Andersen et al. (2004) [557]</td></tr><tr><td>HG'-03</td><td>485399-48-2</td><td>150-1800</td><td>296</td><td>700</td><td>0.25</td><td>air</td><td>Andersen et al. (2004) [557]</td></tr><tr><td>HG-10</td><td>78522-47-1</td><td>25-3000</td><td>296</td><td></td><td>1.0</td><td>air</td><td>Myhre et al. (1999) [578]</td></tr><tr><td>HG-11</td><td></td><td>400-2000</td><td>296</td><td>700</td><td>0.25-0.5</td><td>air</td><td>Wallington et al. (2009) [579], Sihra et al. (2001) [542]*</td></tr><tr><td>Hydrazine</td><td>302-01-2</td><td>600-7000</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>i-HFE-7100</td><td>163702-08-7</td><td>300-1650</td><td>296</td><td>700</td><td>0.5</td><td>air</td><td>Sihra et al. (2001) [542]</td></tr><tr><td>i-HFE-7200</td><td>163702-06-5</td><td>400-1500</td><td>296</td><td>700</td><td>0.5</td><td>air</td><td>Sihra et al. (2001) [542]</td></tr><tr><td>Isobutane</td><td>75-28-5</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Isobutene</td><td>115-11-7</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Isobutyric acid</td><td>79-31-2</td><td>530-7250</td><td>340</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>Isocyanic acid</td><td>75-13-8</td><td>500-7000</td><td>298</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Isopentane</td><td>78-78-4</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Isopentyl acetate</td><td>123-92-2</td><td>550-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>Isophorone</td><td>78-59-1</td><td>600-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>isoprene</td><td>78-79-5</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Isopropylamine</td><td>75-31-0</td><td>600-6800</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Isovaleraldehyde</td><td>590-86-3</td><td>500-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>Limonene oxide</td><td>1195-92-2</td><td>510-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>m-Cresol</td><td>108-39-4</td><td>570-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Menthol</td><td>89-78-1</td><td>580-6500</td><td>323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>Methyl 2-methyl butyrate</td><td>868-57-5</td><td>520-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>Methyl acetoacetate</td><td>105-45-3</td><td>520-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>Methyl butyl ether</td><td>628-28-4</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Methyl glyoxal</td><td>78-98-8</td><td>550-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>Methyl iodide</td><td>74-88-4</td><td>500-6900</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Methyl isoamyl ketone</td><td>110-12-3</td><td>550-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Methyl isothio-cyanate</td><td>556-61-6</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Methyl mercaptan</td><td>74-93-1</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Methyl methacrylate</td><td>80-62-6</td><td>550-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Methyl nitrite</td><td>624-91-9</td><td>520-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Methyl pivalate</td><td>598-98-1</td><td>550-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Methyl propionate</td><td>554-12-1</td><td>530-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Methyl propyl ketone</td><td>107-87-9</td><td>520-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>Methyl salicylate</td><td>119-36-8</td><td>550-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Methyl vinyl ether</td><td>107-25-5</td><td>550-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>Methylethyl ketone</td><td>78-93-3</td><td>550-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Myrcene</td><td>123-35-3</td><td>520-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Johnson et al. (2010) [519]</td></tr><tr><td>N,N-Diethylformamide</td><td>617-84-5</td><td>520-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314], Johnson et al. (2010) [519]</td></tr><tr><td>N,N-Diethylaniline</td><td>91-66-7</td><td>550-6500</td><td>298-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>Naphthalene</td><td>91-20-3</td><td>600-6500</td><td>323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>n-Butane</td><td>106-97-8</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>n-Butylamine</td><td>109-73-9</td><td>600-7000</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr><tr><td>n-C<sub>3</sub>F<sub>7</sub>OCH<sub>3</sub></td><td></td><td>600-2000</td><td>295</td><td>700</td><td>0.25</td><td>N<sub>2</sub></td><td>Ninomiya et al. (2000) [580]</td></tr><tr><td>n-Heptane</td><td>142-82-5</td><td>600-6500</td><td>278-323</td><td>760</td><td>0.112</td><td>N<sub>2</sub></td><td>Sharpe et al. (2004) [314]</td></tr></tbody></table>
<table>
  <tbody>
    <tr>
      <td>n-Hexadecane</td>
      <td>544-76-3</td>
      <td>550-6500</td>
      <td>323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Johnson et al. (2010) [519]</td>
    </tr>
    <tr>
      <td>n-Hexane</td>
      <td>110-54-3</td>
      <td>600-6500</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>n-HFE-7100</td>
      <td>163702-07-6</td>
      <td>300-1520</td>
      <td>296</td>
      <td>700</td>
      <td>0.5</td>
      <td>air</td>
      <td>Sihra et al. (2001) [542]</td>
    </tr>
    <tr>
      <td>Nitrobenzene</td>
      <td>98-95-3</td>
      <td>550-6500</td>
      <td>298-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Nitrogen trifluoride</td>
      <td>7783-54-2</td>
      <td>400-6500</td>
      <td>278-323</td>
      <td>700-760</td>
      <td>0.112-0.5</td>
      <td>N<sub>2</sub>, air</td>
      <td>Sharpe et al. (2004) [314], Robson et al. (2006) [581]*</td>
    </tr>
    <tr>
      <td>Nitrous acid</td>
      <td>7782-77-6</td>
      <td>550-6500</td>
      <td>298</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Nonafluoropentanal</td>
      <td>375-53-1</td>
      <td>600-2500</td>
      <td>296</td>
      <td>700</td>
      <td>0.5</td>
      <td>air</td>
      <td>Hashikawa et al. (2004) [562]</td>
    </tr>
    <tr>
      <td>n-Pentadecane</td>
      <td>629-62-9</td>
      <td>570-6500</td>
      <td>298-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Johnson et al. (2010) [519]</td>
    </tr>
    <tr>
      <td>Octane</td>
      <td>111-65-9</td>
      <td>600-6500</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Octanoic acid</td>
      <td>124-07-2</td>
      <td>550-6500</td>
      <td>298-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Johnson et al. (2010) [519]</td>
    </tr>
    <tr>
      <td>o-Toluidine</td>
      <td>95-53-4</td>
      <td>550-7300</td>
      <td>298-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Pentafluoropropionaldehyde</td>
      <td>422-06-0</td>
      <td>600-2500</td>
      <td>296</td>
      <td>700</td>
      <td>0.5</td>
      <td>air</td>
      <td>Hashikawa et al. (2004) [562]</td>
    </tr>
    <tr>
      <td>Pentane</td>
      <td>109-66-0</td>
      <td>570-6500</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Perfluoro-2-methyl-3-pentanone</td>
      <td>756-13-8</td>
      <td>450-2000</td>
      <td>298</td>
      <td>700</td>
      <td>1.0</td>
      <td>air</td>
      <td>D'Anna et al. (2005) [582]</td>
    </tr>
    <tr>
      <td>Perfluorobut-1-ene</td>
      <td>357-26-6</td>
      <td>600-2000</td>
      <td>296</td>
      <td>700</td>
      <td>0.25</td>
      <td>N<sub>2</sub></td>
      <td>Young et al. (2009a) [583]</td>
    </tr>
    <tr>
      <td>Perfluorobuta-1,3-diene</td>
      <td>685-63-2</td>
      <td>100-2600</td>
      <td>293</td>
      <td>740</td>
      <td>1.0</td>
      <td>air</td>
      <td>Acerboni et al. (2001) [570]</td>
    </tr>
    <tr>
      <td>Perfluorobutane</td>
      <td>355-25-9</td>
      <td>450-6500</td>
      <td>278-323</td>
      <td>700-760</td>
      <td>0.01-0.5</td>
      <td>N<sub>2</sub>, air</td>
      <td>Sharpe et al. (2004) [314], Bravo et al. (2010b) [543]*</td>
    </tr>
    <tr>
      <td>Perfluoropentane</td>
      <td>678-26-2</td>
      <td>500-6500</td>
      <td>278-323</td>
      <td>0-760</td>
      <td>0.01-0.112</td>
      <td>N<sub>2</sub>, air, self</td>
      <td>Sharpe et al. (2004) [314], Bravo et al. (2010b) [543]</td>
    </tr>
    <tr>
      <td>PFC-1114</td>
      <td>116-14-3</td>
      <td>100-2600</td>
      <td>293</td>
      <td>740</td>
      <td>1.0</td>
      <td>air</td>
      <td>Acerboni et al. (2001) [570]</td>
    </tr>
    <tr>
      <td>PFC-218</td>
      <td>76-19-7</td>
      <td>500-6500</td>
      <td>278-323</td>
      <td>700-760</td>
      <td>0.01-0.5</td>
      <td>N<sub>2</sub>, air</td>
      <td>Sharpe et al. (2004) [314], Sihra et al. (2001) [542]*, Bravo et al. (2010b) [543]*</td>
    </tr>
    <tr>
      <td>PFC-318</td>
      <td>115-25-3</td>
      <td>550-6500</td>
      <td>253-323</td>
      <td>0-760</td>
      <td>0.03-0.112</td>
      <td>N<sub>2</sub>, self</td>
      <td>Highwood and Shine (2000) [521], Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>PFC-51-14</td>
      <td>355-42-0</td>
      <td>700-1400</td>
      <td>297</td>
      <td>700</td>
      <td>0.01</td>
      <td>air</td>
      <td>Bravo et al. (2010b) [543]</td>
    </tr>
    <tr>
      <td>PFC-71-18</td>
      <td></td>
      <td>700-1400</td>
      <td>297</td>
      <td>700</td>
      <td>0.01</td>
      <td>air</td>
      <td>Bravo et al. (2010b) [543]</td>
    </tr>
    <tr>
      <td>PFC-91-18</td>
      <td>306-94-5</td>
      <td>0-2000</td>
      <td>296</td>
      <td>700</td>
      <td>0.5</td>
      <td>air</td>
      <td>Shine et al. (2005) [566]</td>
    </tr>
    <tr>
      <td>PFPMIE</td>
      <td>1309353-34-1</td>
      <td>600-1500</td>
      <td>296</td>
      <td>700</td>
      <td>0.25</td>
      <td>air</td>
      <td>Young et al. (2006) [584]</td>
    </tr>
    <tr>
      <td>PFPO</td>
      <td>422-05-9</td>
      <td>490-4000</td>
      <td>298-362</td>
      <td>700</td>
      <td>0.1</td>
      <td>air</td>
      <td>Sellevag et al. (2007) [533]*, Godin et al. (2017) [532]</td>
    </tr>
    <tr>
      <td>PFTBA</td>
      <td>311-89-7</td>
      <td>550-2000</td>
      <td>298-344</td>
      <td>700</td>
      <td>0.1</td>
      <td>air</td>
      <td>Godin et al. (2016) [531]</td>
    </tr>
    <tr>
      <td>Phenol</td>
      <td>108-95-2</td>
      <td>550-7300</td>
      <td>298-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Johnson et al. (2010) [519]</td>
    </tr>
    <tr>
      <td>Phosgene</td>
      <td>75-44-5</td>
      <td>535-6500</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Piperidine</td>
      <td>110-89-4</td>
      <td>510-6700</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Propionaldehyde</td>
      <td>123-38-6</td>
      <td>520-6500</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Propylene carbonate</td>
      <td>108-32-7</td>
      <td>600-6500</td>
      <td>298-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Johnson et al. (2010) [519]</td>
    </tr>
    <tr>
      <td>Propylenimine</td>
      <td>75-55-8</td>
      <td>600-6700</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>R124A</td>
      <td>354-25-6</td>
      <td>525-6500</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>R132A</td>
      <td>471-43-2</td>
      <td>510-6500</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>R141</td>
      <td>430-57-9</td>
      <td>550-6500</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>sec-Amylamine</td>
      <td>625-30-9</td>
      <td>540-6900</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Styrene (monomer)</td>
      <td>100-42-5</td>
      <td>600-6500</td>
      <td>298-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Sulfuryl fluoride</td>
      <td>2699-79-8</td>
      <td>500-6500</td>
      <td>278-323</td>
      <td>700-760</td>
      <td>0.112-0.25</td>
      <td>N<sub>2</sub>, air</td>
      <td>Sharpe et al. (2004) [314], Andersen et al. (2009) [585]*</td>
    </tr>
    <tr>
      <td>TE-6</td>
      <td>25291-17-2</td>
      <td>650-1999</td>
      <td>298</td>
      <td>700</td>
      <td>0.25</td>
      <td>air</td>
      <td>Andersen et al. (2012b) [555]</td>
    </tr>
    <tr>
      <td>Tetrachloroethylene</td>
      <td>127-18-4</td>
      <td>600-6500</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>trans-1,2-Dichloroethene</td>
      <td>156-60-5</td>
      <td>540-6500</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>trans-1,3-Dichloropropene</td>
      <td>10061-02-6</td>
      <td>600-6500</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Trichloroethylene</td>
      <td>79-01-6</td>
      <td>595-6500</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Trichloromethane</td>
      <td>67-66-3</td>
      <td>580-7200</td>
      <td>295-323</td>
      <td>700-760</td>
      <td>0.01-0.25</td>
      <td>N<sub>2</sub>, self</td>
      <td>Highwood and Shine (2000) [521], Sharpe et al. (2004) [314], Wallington et al. (2016) [540]*</td>
    </tr>
    <tr>
      <td>Trichloromethanol</td>
      <td></td>
      <td>657-2500</td>
      <td>295</td>
      <td>700</td>
      <td>0.25</td>
      <td>N<sub>2</sub></td>
      <td>Wallington et al. (2000) [565]</td>
    </tr>
    <tr>
      <td>Triethylamine</td>
      <td>121-44-8</td>
      <td>575-7100</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Trifluoroacetic acid</td>
      <td>76-05-1</td>
      <td>540-7050</td>
      <td>298</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Trimethylamine</td>
      <td>75-50-3</td>
      <td>600-6500</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Valeraldehyde</td>
      <td>110-62-3</td>
      <td>600-6500</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Johnson et al. (2010) [519]</td>
    </tr>
    <tr>
      <td>Valeric acid</td>
      <td>109-52-4</td>
      <td>520-7100</td>
      <td>340</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Johnson et al. (2010) [519]</td>
    </tr>
    <tr>
      <td>Vinyl chloride</td>
      <td>75-01-4</td>
      <td>540-6500</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Vinyl fluoride</td>
      <td>75-02-5</td>
      <td>500-6500</td>
      <td>278-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Sharpe et al. (2004) [314]</td>
    </tr>
    <tr>
      <td>Vinyl toluene</td>
      <td>100-80-1</td>
      <td>550-6500</td>
      <td>298-323</td>
      <td>760</td>
      <td>0.112</td>
      <td>N<sub>2</sub></td>
      <td>Johnson et al. (2010) [519]</td>
    </tr>
    <tr>
      <td>Vinyl trifluoroacetate</td>
      <td>433-28-3</td>
      <td>600-2000</td>
      <td>298</td>
      <td>700</td>
      <td>0.03</td>
      <td>air</td>
      <td>Rodrigues et al. (2016) [538]</td>
    </tr>
    <tr>
      <td>Z-C10F18</td>
      <td>60433-11-6</td>
      <td>650-1500</td>
      <td>296</td>
      <td>700</td>
      <td>0.5</td>
      <td>air</td>
      <td>Shine et al. (2005) [566]</td>
    </tr>
  </tbody>
</table>

<footnote>*Data from these sources can be found in the alternate folder.</footnote>
<figure><img src="image_32.png" /><figcaption>Fig. 28. Raw experimental CIA data for the oxygen 1.06-µm band at T = 230 K for 50:50 and 75:25 O₂:N₂ mixtures, and the contributions of O₂ – O₂ and O₂ – N₂ determined from these data. For readability in gray scale, the legend is ordered vertically according to the peak intensity.</figcaption></figure>

<figure><img src="image_33.png" /><figcaption>Fig. 29. Comparison of the real and imaginary indices of ZnS and TiO₂ from 1 to 20 µm. Since particle extinction spectra in the infrared have a wavelength dependence which is similar to the wavelength dependence of the imaginary index, the extinction spectra of ZnS and TiO₂ particles will be very different.</figcaption></figure>

were not updated. For instance, there are no new UV cross-sections that were added; therefore molecules that had only UV cross-sections in HITRAN2012 are not included in this table.

In Fig. 27 we show an example of the update for the acet-aldehyde molecule (CH₃CHO). The new data were taken from the PNNL database [314], while the data from HITRAN2012 were originally from Tereszchuk and Bernath [541]. Sixteen cross-section temperature-pressure sets from Ref. [541] are presented in HITRAN2012 in the 2400–3400 cm⁻¹ spectral range. These cross-sections were calibrated using the PNNL data [541] and thus are in a good agreement with the update, in particular for absorption between 6.0 × 10⁻²¹ and 1.0 × 10⁻¹⁹ cm² molecule⁻¹. For this molecule, the new update extends the temperature range up to 323 K and the wavenumber range from 510 to 6500 cm⁻¹. The update includes stronger features in the mid-infrared which were absent in HITRAN2012. The data from Ref. [541] are also retained in the new HITRAN release.

In Table 10 the updates to the cross-sections of the molecules already existing in HITRAN2012 are presented. High-quality data were taken from different sources for the ranges which were either absent or covered insufficiently. Updates for molecules that were not previously in HITRAN are presented in Table 11. In both Table 10 and Table 11 we give total ranges for the wavenumber, pressure, temperature, and resolution. Each line in both of the tables summarizes all updated cross-sections for the given

molecule, including those relegated to the alternate folder. If the broadener is not provided, self-broadening is assumed. Both tables contain total pressure of the sample including the buffer gas (where applicable).

While the extent of the update of the cross-sectional part of the database is impressive, this section of the database is by no means complete. In the future we plan further revision of high-quality data that become available in the literature and by the facilitation of new experiments. In the near future we also plan to extend the database to include planetary-relevant cross-sections that recently became available, including those given in Refs. [548–552]. An extensive update of the UV cross-sections is also planned.

## 4. Collision-induced absorption

Collision-induced absorption (CIA) was first introduced into HITRAN in the 2012 edition and was largely based on the data collected in Richard et al. [586]. This section of the database is accessible through (www.hitran.org/cia). CIA refers to absorption by transient electric dipoles induced by the interaction between colliding molecules. Due to the short life-time of collision complexes, this typically leads to broad absorption features underlying the much sharper lines due to absorption by isolated molecules. As CIA arises from binary collision complexes, the intensity scales with the number densities of both the absorber and the perturber, i.e., with the square of the pressure at constant volume mixing ratio. To be completely explicit, the transmittance at wavenumber ν, τ<sub>abs-pert</sub>(ν), is related to the collision-induced cross section tabulated in the HITRAN CIA section, k<sub>abs-pert</sub>(ν), through

$$-\ln[\tau_{\text{abs-pert}}(\nu)] = k_{\text{abs-pert}}(\nu)\rho_{\text{abs}}\rho_{\text{pert}}L, \quad (10)$$

where ρ<sub>abs</sub> and ρ<sub>pert</sub> are the number densities of the absorber and perturber, respectively, and L is the path length. The CIA cross sections tabulated in HITRAN are given in cm⁵ molecule⁻² throughout [586].

Often the relevant perturber will be air, i.e., a 21:79 mixture of O₂:N₂ (the amount of argon in the atmosphere coupled with its poor efficiency as a collisional partner makes this assumption quite reasonable). In that case, one can either add absorber-O₂ and absorber-N₂ contributions, or equivalently use the absorber-Air files which are introduced in this version of HITRAN. In the latter case, the perturber number density equals the air number density given by ρ<sub>pert</sub> = ρ<sub>Air</sub> = ρO₂ + ρN₂.

### 4.1. Molecular oxygen 1.27-µm band

The CIA data for the 1.27-µm band (corresponding to X³Σ<sup>g</sup> (ν = 0) → a¹Δ<sub>g</sub> (ν = 0)) of O₂ have been revised in the current release of HITRAN. In this region, CIA is stronger whereas magnetic dipole lines are weaker when compared to the oxygen A-band. Hence, under atmospheric conditions, CIA contributes significantly to the absorption in the 1.27-µm band.

All data included for this transition are taken from the experiment by Maté et al. [587], recorded using a Fourier transform spectrometer. Data recorded for pure O₂ can be found in the O₂ – O₂ file. These data have been corrected for an error in HITRAN2012, which accidentally contained O₂ – Air spectra. Data recorded for air mixtures of 21:79 O₂:N₂ can be found in the O₂ – Air file, which is described above. In the previous version of HITRAN, data for such mixtures could be found in the O₂ – N₂ file, but these have been moved to the O₂ – Air file to stress that these also include O₂ – O₂ contributions. One should not double count the O₂ – O₂ CIA by including both O₂ – O₂ and O₂ – Air contributions in atmospheric models. This has replaced the data of Smith
<table><caption>**Table 12**
Refractive indices included in HITRAN2016.</caption><thead><tr><th>Compound</th><th>Measurement Specifics</th><th>Reference</th></tr></thead><tbody><tr><td>Water</td><td>27 °C, 10–5000 cm<sup>-1</sup></td><td>[592]</td></tr><tr><td>Water</td><td>0.67–2.5 µm</td><td>[593]</td></tr><tr><td>Ice</td><td>266 K, 0.04 µm–2 m</td><td>[594]</td></tr><tr><td>Ice</td><td>0.67–2.5 µm</td><td>[593]</td></tr><tr><td>Water, ice, sodium chloride, sea salt, water soluble aerosol, ammonium sulfate, carbonaceous aerosol, volcanic dust, sulfuric acid, meteoric dust, quartz, hematite, sand</td><td>Room temperature, 0.2–40 µm</td><td>[595]</td></tr><tr><td>Sulfuric acid (H<sub>2</sub>SO<sub>4</sub>/H<sub>2</sub>O)</td><td>Room temperature, 25–96% H<sub>2</sub>SO<sub>4</sub></td><td>[596]</td></tr><tr><td>Sulfuric acid (H<sub>2</sub>SO<sub>4</sub>/H<sub>2</sub>O)</td><td>Room temperature, 75 and 90% H<sub>2</sub>SO<sub>4</sub></td><td>[597]</td></tr><tr><td>Sulfuric acid (H<sub>2</sub>SO<sub>4</sub>/H<sub>2</sub>O)</td><td>215 K, 499–6996 cm<sup>-1</sup></td><td>[598]</td></tr><tr><td>Sulfuric acid (H<sub>2</sub>SO<sub>4</sub>/H<sub>2</sub>O)</td><td>200–300 K, 825–4700 cm<sup>-1</sup></td><td>[599]</td></tr><tr><td>Sulfuric acid (H<sub>2</sub>SO<sub>4</sub>/H<sub>2</sub>O)</td><td>213–293 K, 432–5028 cm<sup>-1</sup></td><td>[600]</td></tr><tr><td>Nitric acid (H<sub>2</sub>SO<sub>4</sub>/HNO<sub>3</sub>)</td><td>Room temperature, 250–2987 cm<sup>-1</sup></td><td>[601]</td></tr><tr><td>Nitric acid (H<sub>2</sub>SO<sub>4</sub>/HNO<sub>3</sub>)</td><td>220 K, 754–4700 cm<sup>-1</sup></td><td>[602]</td></tr><tr><td>Nitric acid (H<sub>2</sub>SO<sub>4</sub>/HNO<sub>3</sub>)</td><td>213–293 K, 432–5028 cm<sup>-1</sup></td><td>[600]</td></tr><tr><td>Amorphous nitric acid (NAM, NAD, NAT)</td><td>153 K, 482–7000 cm<sup>-1</sup></td><td>[603]</td></tr><tr><td>NAM</td><td>179 K, 482–6002 cm<sup>-1</sup></td><td>[603]</td></tr><tr><td>NAD</td><td>184 K, 482–6981 cm<sup>-1</sup></td><td>[603]</td></tr><tr><td>NAD</td><td>160–190 K, 700–4700 cm<sup>-1</sup></td><td>[604]</td></tr><tr><td>αNAT</td><td>181 K, 482–6989 cm<sup>-1</sup></td><td>[603]</td></tr><tr><td>βNAT</td><td>196 K, 482–6364 cm<sup>-1</sup></td><td>[603]</td></tr><tr><td>NAT</td><td>160 K, 711–4004 cm<sup>-1</sup></td><td>[605]</td></tr><tr><td>Burning vegetation</td><td>525–5000 cm<sup>-1</sup></td><td>[606]</td></tr><tr><td>Burning vegetation</td><td>0.35–1.5 µm</td><td>[607]</td></tr><tr><td>Carbon flame</td><td>0.4–0.7 µm, 25–600 °C</td><td>[608]</td></tr><tr><td>Flame soot</td><td>0.2–38 µm</td><td>[609]</td></tr><tr><td>Diesel soot</td><td>0.45–10 µm</td><td>[610]</td></tr><tr><td>Brown carbon</td><td>0.2–1.2 µm</td><td>[611]</td></tr><tr><td>Organic acids (Oxalic, malonic, succinic, pinonic, pyruvic, phthalic)</td><td>0.25–1.1 µm</td><td>[612]</td></tr><tr><td>Organic haze</td><td>0.525 nm</td><td>[613]</td></tr><tr><td>SOA (proxy)</td><td>0.525 nm</td><td>[614]</td></tr><tr><td>Minerals (clay, illite, kaolin, montmorillonite)</td><td>2.5–200 µm</td><td>[610]</td></tr><tr><td>Minerals (granite, montmorillonite)</td><td>5–40 µm</td><td>[615]</td></tr><tr><td>Saharan dust</td><td>0.30–0.95 µm</td><td>[616]</td></tr><tr><td>Saharan dust</td><td>0.35–0.65 µm</td><td>[617]</td></tr><tr><td>Volcanic ash</td><td>0.45–25 µm</td><td>[618]</td></tr><tr><td>SiO<sub>2</sub> (amorphous)</td><td>6.6–487 m, 10–300 K</td><td>[619]</td></tr><tr><td>SiO<sub>2</sub> (crystalline)</td><td>6.25 µm–10 mm, 300–928 K</td><td>[620]</td></tr><tr><td>Al<sub>2</sub>O<sub>3</sub></td><td>7.8–200 µm</td><td>[621]</td></tr><tr><td>FeO</td><td>0.2–500 µm</td><td>[622]</td></tr><tr><td>CaTiO<sub>3</sub> (Perovskite)</td><td>2.0–500 µm</td><td>[623]</td></tr><tr><td>Fe<sub>2</sub>O<sub>3</sub></td><td>0.1–1000 µm</td><td>[624]</td></tr><tr><td>Fe<sub>2</sub>SiO<sub>4</sub> (Fayalite)</td><td>0.4–10 µm</td><td>[625]</td></tr><tr><td>Fe<sub>2</sub>SiO<sub>4</sub> (Fayalite)</td><td>2–10 mm</td><td>[626]</td></tr><tr><td>MgAl<sub>2</sub>O<sub>4</sub> (annealed)</td><td>1.6–6825 µm</td><td>[627]</td></tr><tr><td>MgAl<sub>2</sub>O<sub>4</sub> (natural)</td><td>2.0 µm–10 mm</td><td>[627]</td></tr><tr><td>Mg<sub>2</sub>SiO<sub>4</sub></td><td>0.19–948 µm</td><td>[628]</td></tr><tr><td>MgSiO<sub>3</sub></td><td>0.2–500 µm</td><td>[628]</td></tr><tr><td>TiO<sub>2</sub> (Rutile)</td><td>0.47–36.2 µm</td><td>[629]</td></tr><tr><td>TiO<sub>2</sub> (Anatase)</td><td>2.0–5843 µm</td><td>[629]</td></tr><tr><td>TiO<sub>2</sub> (Brookite)</td><td>2.0–5843 µm</td><td>[630]</td></tr><tr><td>KCl</td><td>0.22–166 µm</td><td>[630]</td></tr><tr><td>ZnS</td><td>0.22–166 µm</td><td>[630]</td></tr><tr><td>Titan Tholins</td><td>0.02–920 µm</td><td>[631]</td></tr><tr><td>Titan aerosol</td><td>0.2–1 µm</td><td>[632]</td></tr></tbody></table>
<figure><img src="image_34.png" /><figcaption>**Fig. 30.** Groups of related parameters such as those relating to the HT profile in different temperature regions are selected from a separate set of overlay panels in the HITRANonline interface. When one or more temperature groups are chosen, the three "Common parameters" are also automatically selected. Conversely, these common parameters are removed from the selection when no temperature group is chosen for this profile. Different broadening species are presented on separate panels, and may be selected from the labeled tabs at the top of the overlay.</figcaption></figure>

<figure><img src="image_35.png" /><figcaption>**Fig. 31.** Cross-sections of acetylene in different environments of hydrogen and helium, generated with HAPI.</figcaption></figure>
<table><caption>**Table 13**

List of isotopologues whose partition sums have been updated for this edition of HITRAN. Note that there are a few rare isotopologues here that are not in HITRAN.</caption><thead><tr><th>Molecule ID</th><th>Isotopologues</th></tr></thead><tbody><tr><td>1</td><td>H<sub>2</sub><sup>16</sup>O, H<sub>2</sub><sup>18</sup>O, H<sub>2</sub><sup>17</sup>O, HD<sup>16</sup>O, HD<sup>18</sup>O, HD<sup>17</sup>O, D<sub>2</sub><sup>16</sup>O, D<sub>2</sub><sup>18</sup>O, D<sub>2</sub><sup>17</sup>O</td></tr><tr><td>2</td><td><sup>12</sup>C<sup>16</sup>O<sub>2</sub>, <sup>13</sup>C<sup>16</sup>O<sub>2</sub>, <sup>16</sup>O<sup>12</sup>C<sup>18</sup>O<sub>2</sub>, <sup>16</sup>O<sup>12</sup>C<sup>17</sup>O<sub>2</sub>, <sup>16</sup>O<sup>13</sup>C<sup>18</sup>O<sub>2</sub>, <sup>16</sup>O<sup>13</sup>C<sup>17</sup>O<sub>2</sub>, <sup>12</sup>C<sup>18</sup>O<sub>2</sub>, <sup>17</sup>O<sup>12</sup>C<sup>18</sup>O<sub>2</sub>, <sup>12</sup>C<sup>17</sup>O<sub>2</sub>, <sup>13</sup>C<sup>18</sup>O<sub>2</sub>, <sup>18</sup>O<sup>13</sup>C<sup>17</sup>O<sub>2</sub>, <sup>13</sup>C<sup>17</sup>O<sub>2</sub>, <sup>14</sup>C<sup>16</sup>O<sub>2</sub></td></tr><tr><td>4</td><td><sup>14</sup>N<sub>2</sub><sup>18</sup>O</td></tr><tr><td>5</td><td><sup>12</sup>C<sup>16</sup>O<sub>2</sub>, <sup>13</sup>C<sup>16</sup>O<sub>2</sub>, <sup>12</sup>C<sup>18</sup>O<sub>2</sub>, <sup>12</sup>C<sup>17</sup>O<sub>2</sub>, <sup>13</sup>C<sup>18</sup>O<sub>2</sub>, <sup>13</sup>C<sup>17</sup>O<sub>2</sub>, <sup>14</sup>C<sup>16</sup>O<sub>2</sub>, <sup>14</sup>C<sup>18</sup>O<sub>2</sub>, <sup>14</sup>C<sup>17</sup>O</td></tr><tr><td>6</td><td><sup>12</sup>CH<sub>4</sub></td></tr><tr><td>7</td><td><sup>16</sup>O<sub>2</sub>, <sup>16</sup>O<sup>18</sup>O<sub>2</sub>, <sup>16</sup>O<sup>17</sup>O<sub>2</sub>, <sup>18</sup>O<sup>18</sup>O<sub>2</sub>, <sup>18</sup>O<sup>17</sup>O<sub>2</sub>, <sup>17</sup>O<sup>17</sup>O</td></tr><tr><td>11</td><td><sup>14</sup>NH<sub>3</sub>, <sup>15</sup>NH<sub>3</sub></td></tr><tr><td>12</td><td>H<sup>14</sup>N<sup>16</sup>O<sub>3</sub>, H<sup>15</sup>N<sup>16</sup>O<sub>3</sub></td></tr><tr><td>13</td><td><sup>16</sup>OH</td></tr><tr><td>14</td><td>H<sup>19</sup>F, D<sup>19</sup>F</td></tr><tr><td>15</td><td>H<sup>35</sup>Cl, H<sup>37</sup>Cl, D<sup>35</sup>Cl, D<sup>37</sup>Cl</td></tr><tr><td>16</td><td>H<sup>79</sup>Br, H<sup>81</sup>Br, D<sup>79</sup>Br, D<sup>81</sup>Br</td></tr><tr><td>17</td><td>H<sup>127</sup>I, D<sup>127</sup>I</td></tr><tr><td>20</td><td>H<sub>2</sub><sup>12</sup>C<sup>16</sup>O</td></tr><tr><td>22</td><td><sup>14</sup>N<sub>2</sub>, <sup>14</sup>N<sup>15</sup>N, <sup>15</sup>N<sub>2</sub></td></tr><tr><td>23</td><td>H<sup>12</sup>C<sup>14</sup>N, H<sup>13</sup>C<sup>14</sup>N, H<sup>12</sup>C<sup>15</sup>N</td></tr><tr><td>25</td><td>H<sub>2</sub><sup>16</sup>O<sub>2</sub></td></tr><tr><td>26</td><td><sup>12</sup>C<sub>2</sub>H<sub>2</sub></td></tr><tr><td>28</td><td><sup>31</sup>PH<sub>3</sub></td></tr><tr><td>29</td><td><sup>12</sup>C<sup>16</sup>O<sup>19</sup>F<sub>2</sub>, <sup>13</sup>C<sup>16</sup>O<sup>19</sup>F<sub>2</sub></td></tr><tr><td>31</td><td>H<sub>2</sub><sup>32</sup>S, H<sub>2</sub><sup>34</sup>S, H<sub>2</sub><sup>33</sup>S</td></tr><tr><td>39</td><td><sup>12</sup>CH<sub>3</sub><sup>16</sup>OH</td></tr><tr><td>47</td><td><sup>32</sup>S<sup>16</sup>O<sub>3</sub></td></tr><tr><td>49</td><td><sup>12</sup>C<sup>16</sup>O<sup>35</sup>Cl<sub>2</sub>, <sup>12</sup>C<sup>16</sup>O<sup>35</sup>Cl<sup>37</sup>Cl</td></tr></tbody></table>

and Newnham for this band [588]. The data previously provided in this band for O₂:N₂ mixtures contained magnetic dipole lines due to O₂ monomer absorption. This issue has now been resolved, as the monomer lines have been subtracted from the present data.

## 4.2. Oxygen 1.06-µm band in air

The molecular oxygen $X^3\Sigma_g^-$ ($v=0 \to a^1\Delta_g$ ($v=1$)) transition at 1.06 µm has much weaker magnetic dipole lines than what is observed for the 1.27-µm band, and hence the 1.06-µm band is dominated by collision-induced absorption. The previous version of HITRAN already contained spectra for this transition, for different O₂:N₂ mixtures, measured by Smith and Newnham [588]. These spectra have been re-analyzed by fitting spectra for different mixtures to contributions of O₂ – O₂ and O₂ – N₂ collisional pairs. This is illustrated in Fig. 28, which shows two spectra, for 50:50 and 75:25 mixtures of O₂:N₂, both at *T* = 230 K. These spectra can be reproduced essentially using only the O₂ – O₂ contribution as shown. The contribution of O₂ – N₂ is smaller than the error bars and noise levels. The spectra determined in this way have lower noise levels than direct measurements for air mixtures, where the absorption is weaker due to the lower O₂ density. These data have been smoothed further and are now available in the O₂ – Air file.

## 4.3. Oxygen A band in air

Collision-induced absorption in the oxygen A band is also of atmospheric interest. In spite of the smaller contribution of CIA in this band, relative to the much stronger magnetic dipole lines, CIA is significant for high-accuracy measurements including airmass calibration of the OCO-2 instrument [589]. The HITRAN CIA database already contained data for O₂ – O₂ and O₂ – N₂ from Tran et al. [253], valid for temperatures between 200 and 300 K. For convenience, we now also provide the spectrum for O₂ – Air, obtained by combining the available O₂ – O₂ and O₂ – N₂ data. In the alternate folder, we now also include O₂ – Air data from Drouin

et al. [252] obtained in a multispectrum fitting approach. Line-by-line parameters determined in the same multispectrum fit, are also available in HITRAN2016. Consistent use of both line-by-line and CIA data accurately reproduces the total absorption under atmospheric conditions, and has been shown to reduce systematic errors in atmospheric retrievals [252].

## 4.4. Planned update

This update represents a small revision of the HITRAN CIA section, and we aim to extend the CIA section with recently measured and calculated spectra in the near future. This update will include existing and new collisional pairs. We also plan to further update different spectral regions for molecular oxygen.

# 5. Aerosol refractive indices

Optical depths in the atmosphere are determined by the spatial and temporal distributions of gases, clouds, and aerosols [590]. Clouds and aerosols also take part in chemical reactions in both the liquid and solid phases [591]. The interpretation of remote-sensing retrievals of gaseous species is limited frequently by how well one can separate gaseous opacity from that of clouds and aerosols. Knowledge of the refractive indices of the aerosols and cloud particles and their size distributions is necessary in order to specify their optical properties. HITRAN2016 contains refractive indices in the visible, infrared, and millimeter spectral ranges of many types of cloud and aerosol particles. Table 12 lists the HITRAN2016 indices.

As discussed by Bohren and Huffman [633], the refractive index *m* is a function of wavelength, and has a real, *m*<sub>real</sub>, and imaginary, *m*<sub>imag</sub>, component:

$$m = m_{\text{real}} + i m_{\text{imag}} \quad (11)$$

A plane light wave of wavelength *λ* is attenuated along the
propagation x axis according to

$$E=E_0 \exp(-2\pi m_{\text{imag}}x/\lambda) \exp(i2\pi m_{\text{real}}x/\lambda - i2\pi ct/\lambda), \quad (12)$$

with time t and the speed of light c. The imaginary refractive index $m_{\text{imag}}$ determines the amount of light absorption in a medium, attenuating the light intensity by $\exp(-4\pi m_{\text{imag}}x/\lambda)$ along a path of distance x.

New HITRAN2016 indices include refractive indices associated with exoplanet atmospheres. Indices (see Table 12) of materials which condense out at temperatures from 1725 K (e.g. SiO$_2$) to 700 K (e.g. ZnS) include most of the condensates tabulated by Wakeford and Sing [634], who calculated transmission spectral properties of clouds for hot-Jupiter exoplanets. Many of the indices have been kindly provided to HITRAN2016 by Harrald Mutschke of the Friedrich Schiller University Jena. Additional indices of materials (e.g. Mg spinels with a variety of impurities) not tabulated in Table 12 can be downloaded from the extensive Jena web site (http://www.astro.uni-jena.de/Laboratory/OCDB/index.html). An example of the new indices is presented in Fig. 29, which displays the real and imaginary indices of ZnS and TiO$_2$, two possible exoplanet particle compositions.

HITRAN2016 extends the HITRAN-RI program [635] that resides on the HITRAN website by including the exoplanet indices. HITRAN-RI is written in the IDL (Interactive Design Language) and Fortran 90 programming languages, and applies the Bohren-Huffman [633] Mie code. The user specifies in a user-edited ASCII file the particle composition (refractive index), wavelength range, and log-normal particle size distribution. The program then calculates extinction, scattering, absorption, single scattering albedo, asymmetry, and backscattering spectra of the cloud or aerosol particle. Provision is provided to generate output ASCII files of the inputs and spectra. The IDL version of HITRAN-RI provides output postscript files. Other special program features allow the user to compare two sets of refractive indices, and to calculate spectra for multiple-component aerosols. As an instructional aid, test cases can be run. PDF versions of the original reference papers are contained in a subdirectory, while the refractive indices are stored in subdirectories in ASCII and NetCDF formats. The user can use the ASCII files to quickly look up the real and imaginary indices at a specific wavelength, while the HITRAN-RI program accesses the netCDF files. HITRAN-RI allows the user to read in user-specified refractive indices. The source code of HITRAN-RI can also be modified and added to by the user.

# 6. Global data and software

## 6.1. Database structure and interface (www.hitran.org)

Since June 2015, users have been able to access the HITRAN line-by-line data not only by downloading them in the traditional ASCII 160-character (.par) format from the ftp site, but also through the easy-to-use interface HITRANOnline, available at www.hitran.org. Cross sections can also be accessed through this dynamic interface, while CIA and aerosols sections of the database are also accessible, though so far only as static files. This new tool (described in Hill et al. [2]) allows custom filtering and selection of molecules and their isotopologues in the wavenumber region of interest. The default output format is still .par, but users are given an opportunity to create their own, customized output formats, including the HDF5 format widely used by NASA scientists. The flexibility of the formats is achieved due to the fact that the database is cast into a relational format [236]: it is now a compilation of tables of parameters and metadata that are interconnected and searchable using Structured Query Language (SQL) (see Refs. [2])

and [236] for details). This new flexible database format offers many advantages over the static fixed-width ASCII files. Indeed, we have now introduced non-Voigt line shapes [6], broadening parameters by perturbing gases other than air or self [4], and other parameters that are important for accurate atmospheric retrievals. Other advantages of the new structure include allowing more significant figures (for instance, important for line positions of the MW transitions) and checks on data integrity. Further advantages include immediate access to the references for every parameter (including the automatic generation of bibliography in both HTML and BibTeX format), generation of interactive plots of retrieved line-by-line and cross-section data (with full features such as zoom, etc.), and more-detailed filtering (such as by individual vibrational bands), etc.

HITRANOnline has received a warm welcome from the community, with over 6200 researchers registered with it (as of mid-June 2017). The rate of new users signing up on www.hitran.org has not dropped below 50 per week. Extensive documentation regarding the definition and use of HITRAN parameters is now directly accessible on the website.

There are a few new features that have been introduced to the HITRANOnline interface since its original release. First, in order to make the selection of several dozen new special parameters less cumbersome, we “bundled” the parameters associated with selected line profiles. In the example shown in Fig. 30 one can see how the Hartmann-Tran profile can be selected.

## 6.2. HITRAN application programming interface (HAPI)

The HITRAN Application Programming Interface (HAPI) is a free open source Python module (library) which provides a set of tools for working with structured spectroscopic data from different sources. It is described in detail in Ref. [5]. Here we give a brief overview of its features.

Originally created as an extension of the HITRANOnline web interface [2] to allow users sophisticated calculations and manipulations with the HITRAN data on their computers, HAPI can handle user-supplied custom data in a flexible way and fully supports the HITRANOnline data scheme and formats of the HITRAN [1] database.

The principal aim of HAPI is facilitating physically-sound interpretation of observations and more realistic models for a wide variety of applications such as astrophysics, planetary science, climate simulations, remote sensing, theoretical spectroscopy, and data mining. Having such a tool is important in particular to prevent possible errors in radiative-transfer calculations caused by misuse of spectroscopic tools and databases (see example discussed in Ref. [636] for instance).

The HAPI package can be obtained via the HITRANOnline website (http://hitran.org/hapi) or from the Zenodo community (http://zenodo.org/communities/hapi/about/). The current version (1.1) is distributed under a permissive open source license (MIT). Additional links can be found on the official HITRAN site.

HAPI consists of two major parts. First, it has a simple built-in database management system written in pure Python, which gives a capability of data processing and filtering. Second, HAPI incorporates a set of tools for spectra simulation accounting for the temperature, pressure, optical path length, and instrument properties. In more detail, the HAPI features are as follows:

* Support for standard HITRAN parameters given in “160-character” or “.par” format which is described in Ref. [3],

* Support for the newly added types of parameters such as foreign broadenings and shifts, speed dependencies for non-Voigt profiles, line mixing coefficients, etc.

* Communication with the HITRANOnline web interface using the
REST HTTP protocol in order to get the most up-to-date HITRAN data,

* Python implementations for line profiles including the partially correlated quadratic speed-dependent hard collision model (Hartmann-Tran profile [7,8,13,14]),

* Python implementation of the Total Internal Partition Sums (based on TIPS-2011 [112] and incorporating a large update outlined in this paper),

* High-resolution single-layer spectra simulation accounting for pressure, temperature, optical path length and instrument function. In the simplest case, the simulation is performed in a single step using a functional approach. See Fig. 25 where HAPI was used to generate cross-sections of ethylene to compare with experimental data.

* Capability of modeling the absorption cross sections broadened by a mixture of gases of astrophysical and planetary interests. The parameters for the foreign broadenings and shift are gradually being added to the HITRANonline system (see outline in Refs. [4] [5]). Fig. 31 shows an example of how one can generate cross-sections of acetylene broadened by different planetary-relevant proportions of hydrogen and helium (see Section 2.26 for details).

* Flexibility in the scheme of the absorption cross-section calculation. Each part of the scheme given in Ref. [5] can be customized by user.

* Capability of extending the HAPI functionality by adding custom line shapes, partition sums, instrumental functions, environment dependences, and radiative-transfer code.

* Compatibility with a large set of third-party libraries in Python, C/C++, Java etc...

In the near future, in order to improve the simulation of the absorption cross sections, it is planned to include the full relaxation matrix calculation for line mixing for a number of molecules of atmospheric importance [117,238,239]. Inclusion of the line mixing in the calculation is expected to enable sub-percent accuracy (provided other parameters are known very accurately) for bands of atmospheric gases to better satisfy highly-precise ground and satellite measurements.

At the current time HAPI requires the user to be familiar with Python, although most of the functions are prewritten and with the help of the manual one does not need to have advanced knowledge of that computer language. In order to extend the range of users, we plan to create a flexible graphical user interface (GUI). This interface will give the user a possibility to simulate, plot and compare line-by-line and raw spectral data with a flexible control of scale, units, and computational parameters (just as is possible in the current Python version of HAPI). The new software will support Windows, Linux and MacOS.

### 6.3. Total internal partition sums (TIPS)

Total internal partition sums (TIPS) were determined for all molecules and isotopologues in HITRAN2016 and for a number of isotopologues of molecules of interest in planetary atmospheres. The current TIPS data are calculated in one-degree steps from 1 K to $T_{max}$, where $T_{max}$ is determined separately for each isotopologue based on convergence of the partition sums. The TIPS are comprised of updated calculations and values from previous studies of TIPS [112,637–639]. The updates can be grouped into several categories: improvements in *ab initio* calculations that allow direct sums over energy levels, improved $Q_{vib}$ values using the anharmonic approximation [640], and calculations for new molecule/isotopologues in the HITRAN database. The updates that were made for isotopologues in this edition of HITRAN are listed in Table 13. The updates are detailed in an accompanying paper [641]

in this HITRAN2016 special issue. Note that an error was found in Tables 1 and 2 of Ref. [641] where the values corresponding to partition sums of the $^{16}$O$^{17}$O isotopologue were a factor of six too large. This has been fixed in the official release of HITRAN2016.

The TIPS are made available to the scientific community in the form of tables and codes that rapidly recall the TIPS for any molecule, isotopologue, and temperature. There are several codes that are distributed with this edition of HITRAN: FORTRAN codes TIPS_2017.for and BD_TIPS_2017.for and a python code TIPS_2017.py with associated dictionaries. TIPS_2017.for is a stand-alone code that queries the user for a molecule, isotopologue, and temperature and returns Q(T). BD_TIPS_2017.for is a subroutine application that users can insert into their codes to return Q(T) for a molecule/isotopologue/temperature selection. The python code uses python dictionaries to recall Q(T). The dictionaries are labeled by the molecule number and local ID number, see the TIPS article [641] for details. Details are given to develop custom python algorithms for particular molecule/isotopologue combinations. The TIPS python package was incorporated into the HITRAN Application Programming Interface (HAPI) [5] in order to seamlessly integrate into the cross-section generating process. The tables and codes are available at faculty.uml.edu/Robert_Gamache and www.hitran.org.

## 7. Conclusions

The improvements, expansions and new structure in the new HITRAN database release have been elaborated upon. For the line-by-line data, improved line position, intensity, and line-shape parameters for many of the previously existing molecules and isotopologues have been introduced. Many new lines/bands have been added for different molecules and their isotopologues allowing for a more complete database (for atmospheric applications) and for the expansion of the spectral coverage of the existing line lists. Additionally, HITRAN continues evolving in terms of structure and scope. A new relational database structure has been established [2] that enabled significant expansion of the amount of important spectroscopic parameters provided in the database. Literally dozens of new parameters have been introduced that allow accommodation of non-Voigt line shapes [6]; flexible representation of broadening parameters and their temperature dependencies; broadening and shift of spectral lines due to pressure of gases dominant in planetary atmospheres [4] (namely, $H_2$, He and $CO_2$). This extensive expansion of the database would have been very impractical in the old fixed-length ASCII format of previous HITRAN editions. An interface on the internet has also been established (www.hitran.org) that provides the diverse group of HITRAN users with much power to filter, extract, plot, and query the database. Even more power has been given to the user through the introduction of the HITRAN Application Programming Interface (HAPI) [5]. HAPI is currently a set of Python libraries which not only allows users to download data from the database but also to carry out: 1) single-layer absorption calculations at different thermodynamic conditions, accounting for an instrument function, new line shape parametrizations, perturbing gas or gases, etc, 2) extended functionality provided by custom functions, line lists and partition sums.

Several new molecules and isotopologues have been added to the line-by-line portion of the compilation, which improve modeling of the absorption of the terrestrial atmosphere and beyond.

One of the main highlights of the new edition is the monumental expansion of the cross-sectional part of the database which increased (in terms of amount of gases) about six-fold and now features over 300 species. These cross-sections can also be accessible through www.hitran.org where they are divided into categories for easy browsing.
Aerosols and collision induced absorption datasets have also been revised and extended.

The compilation is free and can be accessed through www.hi
tran.org. We recommend citing this article when using the HI-
TRAN2016 data. If an update to a certain molecule is announced on
the website and is being used, then we encourage users to cite
when they downloaded the data.

8. Future work

While HITRAN continues to be an international standard for reference spectroscopy for atmospheric and planetary gases, there is still substantial room for improvement. In many subsections throughout the paper we mention the avenues for improvements for individual molecules, but they are really just the tip of the iceberg.

The studies of the terrestrial atmosphere require further im-
provements to the existing parameters and what is more chal-
lenging: population of the dataset of the non-Voigt line-shape
parameters. As was discussed above, the amount of measurements
and calculations of the parameters obtained using the re-
commended HT profile are scarce and it will take time before a
majority of HITRAN lines will have these parameters provided.
Also, we remind experimentalists and theoreticians to take ex-
treme care when fitting to these parameters to avoid correlations.

The line mixing for many molecules is now available in HITRAN through diagonal (Rozenkranz) parametrization. Other parametrizations require provision of additional software (just as it is done in this edition in the case of carbon dioxide) that may have to be molecule or even band-specific. HAPI offers an excellent avenue for addition of this extra functionality.

At the moment only seven HITRAN gases have pressure broadening (and their temperature dependence) and pressure shift of lines by H₂, He and CO₂. We would like to extend this to all gases important for planetary research. Also, in order to aid modeling of the terrestrial atmosphere, we will add parameters associated with broadening of spectral lines by water vapor (which is sufficiently abundant to make an impact on retrievals in the tropics, for instance).

With an exception of a few diatomic molecules (namely NO, OH, HF, HCl, HBr, HI and H₂) HITRAN data are limited to temperatures encountered in the Earth atmosphere and will be deficient when modeling high-temperature environments including stellar and some planetary atmospheres. The users are encouraged to employ the HITEMP database for these applications [278]. However, there are currently only five gases that are provided in HITEMP (H₂O, CO₂, CO, NO, OH) and a major update of the HITEMP database will be released in the near future. This update will include improvement of the spectroscopy of the existing HITEMP gases but also will introduce additional molecules.

While a major update is featured here for the cross-sectional part of the database, we note that it is still far from complete in terms of gases. Moreover, all of the current updates are in the IR part of the spectrum and another substantial update is needed for the UV cross-sections.

A massive revision and expansion of the CIA data is planned for
the near future.

Structure and the tools provided with the database are also a
very important part of the HITRAN database. We plan further
improvements to the documentation for the HITRANonline inter-
face and the development of video tutorials. Finally, development
of an interactive interface is planned for HAPI, for which video
tutorials will also be created.

**Acknowledgments**

The management and development of the HITRAN molecular
database has been supported by NASA AURA program grant
NNX14AI55G and NASA Planetary Atmosphere grant NNX13AI59G,
and NASA PDART grant NNX16AG51G. Portions of the research
described in this paper were performed at the Jet Propulsion La-
boratory, California Institute of Technology, under contract with
the National Aeronautics and Space Administration, Government
sponsorship acknowledged.

We gratefully acknowledge the many researchers who pro-
vided data, experimental and/or theoretical: Abdulsamee Alka-
drou, Lorenzo Barrett, Emma Barton, Chris Benner, Linda Brown,
Jeanna Buldyreva, John Coxon, Phillip Coles, Ludovic Daumont,
Jolanta Domyslawska, Andre Fayt, Photos Hadjigeorgiou, Shuiming
Hu, Ekaterina Karlovets, Samir Kassi, Julien Lamouroux, Daniel
Lisak, Lorenzo Lodi, Gang Li, Anwen Liu, Didier Mondelain, Tatyana
Petrova, Laurence Régalia, Candice Renaud, Cyril Richard, Alex-
ander M. Solodov, Alexander A. Solodov, Mikhail Tretyakov, Daniel
Underwood, Sergey Yurchenko, Nikolai Zobov.

Those who provided independent validations are also ac-
knowledged: Matthew Alvorado, Joshua Baraban, Chris Boone,
Athena Coustenis, Jose Fonfria, Erik Kerstel, Xiong Liu, Emile
Medvedev, Jana Mendrok, Eli Mlawer, Johannes Orphal, Fabiano
Oyafuso, Vivienne Payne, Steven Ross, Kang Sun, Geronimo
Villanueva.

**References**

[1] Rothman LS, Gordon IE, Babikov Y, Barbe A, Chris Benner D, Bernath PF, et al. The HITRAN2012 molecular spectroscopic database. J Quant Spectrosc Radiat Transf 2013;130:4–50. http://dx.doi.org/10.1016/j.jqsrt.2013.07.002.

[2] Hill C, Gordon IE, Kochanov RV, Barrett L, Wilzewski JS, Rothman LS. HI-TRANonline: An online interface and the flexible representation of spectroscopic data in the HITRAN database. J Quant Spectrosc Radiat Transf 2016;177:4–14. http://dx.doi.org/10.1016/j.jqsrt.2015.12.012.

[3] Rothman LS, Jacquemart D, Barbe A, Chris Benner D, Birk M, Brown LR, et al. The HITRAN 2004 molecular spectroscopic database. J Quant Spectrosc Radiat Transf 2005;96:139–204. http://dx.doi.org/10.1016/j.jqsrt.2004.10.008.

[4] Wilzewski JS, Gordon IE, Kochanov RV, Hill C, Rothman LS. H₂, He, and CO₂ line-broadening coefficients, pressure shifts and temperature-dependence exponents for the HITRAN database. Part 1: SO₂, NH₃, HF, HCl, OCS and C₂H₂. J Quant Spectrosc Radiat Transf 2016;168:193–206. http://dx.doi.org/10.1016/j.jqsrt.2015.09.003.

[5] Kochanov RV, Gordon IE, Rothman LS, Wcisło P, Hill C, Wilzewski JS. HITRAN application programming interface (HAPI): a comprehensive approach to working with spectroscopic data. J Quant Spectrosc Radiat Transf 2016;177:15–30. http://dx.doi.org/10.1016/j.jqsrt.2016.03.005.

[6] Wcisło P, Gordon IE, Tran H, Tan Y, Hu S-M, Campargue A, et al. The im-
plementation of non-Voigt line profiles in the HITRAN database: H₂ case study.
J Quant Spectrosc Radiat Transf 2016;177:75–91. http://dx.doi.org/10.1016/j.
jqsrt.2016.01.024.

[7] Tran H, Ngo NH, Hartmann J-M. Efficient computation of some speed-dependent isolated line profiles. J Quant Spectrosc Radiat Transf 2013;129:199–203. http://dx.doi.org/10.1016/j.jqsrt.2013.06.015.

[8] Tran H, Ngo NH, Hartmann J-M. Erratum to "Efficient computation of some speed-dependent isolated line profiles" [J. Quant. Spectrosc. Radiat. Transfer 129 (2013) 199-203]. J Quant Spectrosc Radiat Transf 2014;134:104. http://dx.doi.org/10.1016/j.jqsrt.2013.10.015.

[9] Boone CD, Walker KA, Bernath PF. Speed-dependent Voigt profile for water vapor in infrared remote sensing applications. J Quant Spectrosc Radiat Transf 2007;105:525–32. http://dx.doi.org/10.1016/j.jqsrt.2006.11.015.

[10] Miller CE, Brown LR, Toth RA, Benner DC, Devi VM. Spectroscopic challenges for high accuracy retrievals of atmospheric CO₂ and the Orbiting Carbon Observatory (OCO) experiment. Comptes Rendus Phys 2005;6:876–87. http://dx.doi.org/10.1016/j.crvy.2005.09.005.

[11] Galatry L. Simultaneous effect of doppler and foreign gas broadening on spectral lines. Phys Rev 1961;122:1218-23. http://dx.doi.org/10.1103/PhysRev.122.1218.

[12] Pine AS. Asymmetries and correlations in speed-dependent Dicke-narrowed line shapes of argon-broadened HF. J Quant Spectrosc Radiat Transf 1999;62:397–423. http://dx.doi.org/10.1016/S0022-4073(98)00112-5.

[13] Tennyson J, Bernath PF, Campargue A, Császár AG, Daumont L, Gamache RR, et al. Recommended isolated-line profile for representing high-resolution spectroscopic transitions (IUPAC Technical Report). Pure Appl Chem
2014;86:1931–43. http://dx.doi.org/10.1515/pac-2014-0208.

[14] Ngo NH, Lisak D, Tran H, Hartmann J-M. An isolated line-shape model to go beyond the Voigt profile in spectroscopic databases and radiative transfer codes. J Quant Spectrosc Radiat Transf 2013;129:89–100. http://dx.doi.org/10.1016/j.jqsrt.2013.05.034.

[15] Barber RJ, Tennyson J, Harris GJ, Tolchenov RN. A high-accuracy computed water line list. Man Not R Astron Soc 2006;368:1087–94. http://dx.doi.org/10.1111/j.1365-2966.2006.10184.x.

[16] Lodi L, Tennyson J, Polyansky OL. A global, high accuracy ab initio dipole moment surface for the electronic ground state of the water molecule. J Chem Phys 2011;135:34113. http://dx.doi.org/10.1063/1.3604934.

[17] Lodi L, Tennyson J. Line lists for $H_2^{18}O$ and $H_2^{17}O$ based on empirical line positions and ab initio intensities. J Quant Spectrosc Radiat Transf 2012;113:850–8. http://dx.doi.org/10.1016/j.jqsrt.2012.02.023.

[18] Krasnopolsky VA, Belyaev DA, Gordon IE, Li G, Rothman LS. Observations of D/H ratios in H₂O, HCl, and HF on Venus and new DCI and DF line strengths. Icarus 2013;224:57–65. http://dx.doi.org/10.1016/j.icarus.2013.02.010.

[19] Tennyson J, Bernath PF, Brown LR, Campargue A, Carleer MR, Császár AG, et al. IUPAC critical evaluation of the rotational-vibrational spectra of water vapor. Part I—Energy levels and transition wavenumbers for $H_2^{17}O$ and $H_2^{18}O$. J Quant Spectrosc Radiat Transf 2009;110:573–96. http://dx.doi.org/10.1016/j.jqsrt.2009.02.014.

[20] Tennyson J, Bernath PF, Brown LR, Campargue A, Császár AG, Daumont L, et al. IUPAC critical evaluation of the rotational-vibrational spectra of water vapor. Part II. J Quant Spectrosc Radiat Transf 2010;111:2160–84. http://dx.doi.org/10.1016/j.jqsrt.2010.06.012.

[21] Tennyson J, Bernath PF, Brown LR, Campargue A, Császár AG, Daumont L, et al. IUPAC critical evaluation of the rotational-vibrational spectra of water vapor, Part III: energy levels and transition wavenumbers for $H_2^{16}O$. J Quant Spectrosc Radiat Transf 2013;117:29–58. http://dx.doi.org/10.1016/j.jqsrt.2012.10.002.

[22] Tennyson J, Bernath PF, Brown LR, Campargue A, Császár AG, Daumont L, et al. IUPAC critical evaluation of the rotational-vibrational spectra of water vapor. Part IV. Energy levels and transition wavenumbers for $D_2^{16}O$, $D_2^{17}O$, and $D_2^{18}O$. J Quant Spectrosc Radiat Transf 2014;142:93–108. http://dx.doi.org/10.1016/j.jqsrt.2014.03.019.

[23] Mikhailenko SN, Kassi S, Mondelain D, Gamache RR, Campargue A. A spectroscopic database for water vapor between 5850 and 8340 cm⁻¹. J Quant Spectrosc Radiat Transf 2016;179:198–216. http://dx.doi.org/10.1016/j.jqsrt.2016.03.035.

[24] Liu A-W, Naumenko OV, Kassi S, Campargue A. CW-Cavity ring down spectroscopy of deuterated water in the 1.58 µm atmospheric transparency window. J Quant Spectrosc Radiat Transf 2014;138:97–106. http://dx.doi.org/10.1016/j.jqsrt.2014.02.002.

[25] Kyuberis AA, Zobov NF, Naumenko OV, Voronin BA, Polyansky OL, Lodi L, et al. Room temperature linelists for deuterated water. J Quant Spectrosc Radiat Transf 2017;203:175–85. http://dx.doi.org/10.1016/j.jqsrt.2017.06.026.

[26] Mikhailenko SN, Serdyukov VI, Sinitis LN. LED-based Fourier transform spectroscopy of $H_2^{18}O$ in the 15,000–16,000 cm⁻¹ range. J Quant Spectrosc Radiat Transf 2015;156:36–46. http://dx.doi.org/10.1016/j.jqsrt.2015.02.001.

[27] Regalia L, Oudot C, Mikhailenko S, Wang L, Thomas X, Jenouvrier A, et al. Water vapor line parameters from 6450 to 9400 cm⁻¹. J Quant Spectrosc Radiat Transf 2014;136:119–36. http://dx.doi.org/10.1016/j.jqsrt.2013.11.019.

[28] Mikhailenko S, Régalia L. Inventory of data included in HITRAN2012 edition for water vapor between 6450 and 9400 cm⁻¹. J Mol Spectrosc 2016;327:159–70. http://dx.doi.org/10.1016/j.jms.2016.01.001.

[29] Campargue A, Mikhailenko SN, Vasilchenko S, Reynaud C, Béguier S, Čermák P, et al. The absorption spectrum of water vapor in the 2.2 µm transparency window: High sensitivity measurements and spectroscopic database. J Quant Spectrosc Radiat Transf 2017;189:407–16. http://dx.doi.org/10.1016/j.jqsrt.2016.12.016.

[30] Ponomarev YN, Solodov AA, Solodov AM, Petrova TM, Naumenko OV. FTIR spectrometer with 30 m optical cell and its applications to the sensitive measurements of selective and nonselective absorption spectra. J Quant Spectrosc Radiat Transf 2016;177:253–60. http://dx.doi.org/10.1016/j.jqsrt.2016.02.026.

[31] Birk M, Wagner G, Loos J, Lodi L, Polyansky OL, Kyuberis AA, et al. Accurate line intensities for water transitions in the infrared: Comparison of theory and experiment. J Quant Spectrosc Radiat Transf 2017;203:88–102. http://dx.doi.org/10.1016/j.jqsrt.2017.03.040 HITRAN Special issue.

[32] Wunch D, Toon GC, Blavier J-FL, Washenfelder RA, Notholt J, Connor BJ, et al. The total carbon column observing network. Philos Trans R Soc A Math Phys Eng Sci 2011;369:2087–112. http://dx.doi.org/10.1098/rsta.2010.0240.

[33] Loos J, Birk M, Wagner G. Measurement of air-broadening line shape parameters and temperature dependence parameters of H₂O lines in the spectral ranges 1850–2280 cm⁻¹ and 2390–4000 cm⁻¹. J Quant Spectrosc Radiat Transf 2017;203:103–18. http://dx.doi.org/10.1016/j.jqsrt.2017.03.033 HITRAN Spe.

[34] Loos J, Birk M, Wagner G. Measurement of position, intensities and self-broadened line shape parameters of H₂O lines in the spectral ranges 1850–2280 cm⁻¹ and 2390–4000 cm⁻¹. J Quant Spectrosc Radiat Transf 2017;203:119–32. http://dx.doi.org/10.1016/j.jqsrt.2017.02.013 HITRAN Spe.

[35] Rosenkranz P. Shape of the 5 mm oxygen band in the atmosphere. IEEE Trans Antennas Propag 1975;23:498–506. http://dx.doi.org/10.1109/TAP.1975.1141119.

[36] Veefkind JP, Aben I, McMullan K, Förster H, de Vries J, Otter G, et al. TROPOMI on the ESA Sentinel-5 Precursor: A GMES mission for global observations of

the atmospheric composition for climate, air quality and ozone layer applications. Remote Sens Environ 2012;120:70–83. http://dx.doi.org/10.1016/j.rse.2011.09.027.

[37] Leshchishina O, Mikhailenko S, Mondelain D, Kassi S, Campargue A. CRDS of water vapor at 0.1 Torr between 6886 and 7406 cm⁻¹. J Quant Spectrosc Radiat Transf 2012;113:2155–66. http://dx.doi.org/10.1016/j.jqsrt.2012.06.026.

[38] Campargue A, Mikhailenko SN, Lohan BG, Karlovets EV, Mondelain D, Kassi S. The absorption spectrum of water vapor in the 1.25 µm atmospheric window (7911–8337 cm⁻¹). J Quant Spectrosc Radiat Transf 2015;157:135–52. http://dx.doi.org/10.1016/j.jqsrt.2015.02.011.

[39] Mikhailenko S, Kassi S, Wang L, Campargue A. The absorption spectrum of water in the 1.25 µm transparency window (7408–7920 cm⁻¹). J Mol Spectrosc 2011;269:92–103. http://dx.doi.org/10.1016/j.jms.2011.05.005.

[40] Mikhailenko SN, Mondelain D, Kassi S, Campargue A. An accurate and complete empirical line list for water vapor between 5850 and 7920 cm⁻¹. J Quant Spectrosc Radiat Transf 2014;140:48–57. http://dx.doi.org/10.1016/j.jqsrt.2014.02.006.

[41] Leshchishina O, Mikhailenko SN, Mondelain D, Kassi S, Campargue A. An improved line list for water vapor in the 1.5 µm transparency window by highly sensitive CRDS between 5852 and 6607 cm⁻¹. J Quant Spectrosc Radiat Transf 2013;130:69–80. http://dx.doi.org/10.1016/j.jqsrt.2013.04.010.

[42] Sironneau VT, Hodges JT. Line shapes, positions and intensities of water transitions near 1.28 µm. J Quant Spectrosc Radiat Transf 2015;152:1–15. http://dx.doi.org/10.1016/j.jqsrt.2014.10.020.

[43] Toth RA. Linelist of water vapor parameters from 500 to 8000 cm⁻¹. http://mark4sun.jpl.nasa.gov/h2o.html; 2004.

[44] Schwenke DW, Partridge H. Convergence testing of the analytic representation of an ab initio dipole moment function for water: improved fitting yields improved intensities. J Chem Phys 2000;113:6592–7. http://dx.doi.org/10.1063/1.1311392.

[45] Partridge H, Schwenke DW. The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data. J Chem Phys 1997;106:4618–39. http://dx.doi.org/10.1063/1.4739878.

[46] Gordon IE, Rothman LS, Gamache RR, Jacquemart D, Boone C, Bernath PF, et al. Current updates of the water-vapor line list in HITRAN: a new "Diet" for air-broadened half-widths. J Quant Spectrosc Radiat Transf 2007;108:389–402. http://dx.doi.org/10.1016/j.jqsrt.2007.06.009.

[47] Jenouvrier A, Daumont L, Régalia-Jarlot L, Tyuterev VG, Carleer M, Vandaele AC, et al. Fourier transform measurements of water vapor line parameters in the 4200–6600 cm⁻¹ region. J Quant Spectrosc Radiat Transf 2007;105:326–55. http://dx.doi.org/10.1016/j.jqsrt.2006.11.007.

[48] Armante R, Scott N, Crevoisier C, Capelle V, Crepeau L, Chédin A. Evaluation of spectroscopic databases through radiative transfer simulations compared to observations. Application to the validation of GEISA 2015 with IASI and TCCON. J Mol Spectrosc 2016;327:180–92. http://dx.doi.org/10.1016/j.jms.2016.04.004.

[49] Jacquinet-Husson N, Armante R, Scott NA, Chédin A, Crépeau L, Boutammine C, et al. The 2015 edition of the GEISA spectroscopic database. J Mol Spectrosc 2016;327:31–72. http://dx.doi.org/10.1016/j.jms.2016.06.007.

[50] Jacquemart D, Gamache R, Rothman LS. Semi-empirical calculation of air-broadened half-widths and air pressure-induced frequency shifts of water-vapor absorption lines. J Quant Spectrosc Radiat Transf 2005;96:205–39. http://dx.doi.org/10.1016/j.jqsrt.2004.11.018.

[51] Birk M, Wagner G. Temperature-dependent air broadening of water in the 1250–1750 cm⁻¹ range. J Quant Spectrosc Radiat Transf 2012;113:889–928. http://dx.doi.org/10.1016/j.jqsrt.2011.12.013.

[52] Malathy Devi V, Rinsland CP, Benner DC, Smith MAH. Tunable diode laser measurements of air- and N₂-broadened halfwidths in the v₂ band of D₂O. Appl Opt 1986;25:336. http://dx.doi.org/10.1364/AO.25.000336.

[53] Rinsland CP, Smith MAH, Devi VM, Benner DC. Measurements of Lorentz-broadening coefficients and pressure-induced line-shift coefficients in the v₁ band of HD¹⁶O and the v₃ band of D₂¹⁶O. J Mol Spectrosc 1992;156:507–11. http://dx.doi.org/10.1016/0022-2852(92)90251-I.

[54] Rinsland CP, Smith MAH, Malathy Devi V, Benner DC. Measurements of Lorentz-broadening coefficients and pressure-induced line shift coefficients in the v₂ band of D₂¹⁶O. J Mol Spectrosc 1991;150:173–83. http://dx.doi.org/10.1016/0022-2852(91)90200-T.

[55] Toth RA. Air- and N₂-Broadening Parameters of HDO and D₂O, 709 to 1936 cm⁻¹. J Mol Spectrosc 1999;198:358–70. http://dx.doi.org/10.1006/jmsp.1999.7666.

[56] Gamache RR, Fischer J. Half-widths of $H_2^{16}O$, $H_2^{18}O$, $H_2^{17}O$, HD¹⁶O, and D₂¹⁶O: I. Comparison between isotopomers. J Quant Spectrosc Radiat Transf 2003;78:289–304. http://dx.doi.org/10.1016/S0022-4073(02)00217-0.

[57] Gamache RR, Farese M, Renaud CL. A spectral line list for water isotopologues in the 1100–4100 cm⁻¹ region for application to CO₂-rich planetary atmospheres. J Mol Spectrosc 2016;326:144–50. http://dx.doi.org/10.1016/j.jms.2015.09.001.

[58] Brown LR, Humphrey CM, Gamache RR. CO₂-broadened water in the pure rotation and v₂ fundamental regions. J Mol Spectrosc 2007;246:1–21. http://dx.doi.org/10.1016/j.jms.2007.07.010.

[59] Lampel J, Pöhler D, Polyansky OL, Kyuberis AA, Zobov NF, Tennyson J, et al. Detection of water vapour absorption around 363 nm in measured atmospheric absorption spectra and its effect on DOAS evaluations. Atmos Chem Phys 2017;17:1271–95. http://dx.doi.org/10.5194/acp-17-1271-2017.

[60] Dupré P, Gherman T, Zobov NF, Tolchenov RN, Tennyson J. Continuous-wave
cavity ringdown spectroscopy of the 8v polyad of water in the 25195–25340 cm⁻¹ range. J Chem Phys 2005154307 http://dx.doi.org/10.1063/1.2055247.

[61] Grechko M, Maksyutenko P, Zobov NF, Shirin SV, Polyansky OL, Rizzo TR, et al. Collisionally Assisted Spectroscopy of Water from 27 000 to 34 000 cm⁻¹. J Phys Chem A 2008;112:10539–45. http://dx.doi.org/10.1021/jp805849q.

[62] Maksyutenko P, Muenter JS, Zobov NF, Shirin SV, Polyansky OL, Rizzo TR, et al. Approaching the full set of energy levels of water. J Chem Phys 2007241101 http://dx.doi.org/10.1063/1.2748751.

[63] Zoogman P, Liu X, Suleiman RM, Pennington WF, Flittner DE, Al-Saadi JA, et al. Tropospheric emissions: Monitoring of pollution (TEMPO). J Quant Spectrosc Radiat Transf 2017;186:17–39. http://dx.doi.org/10.1016/j.jqsrt.2016.05.008.

[64] Crisp D, Atlas R, Breon F-M, Brown L, Burrows J, Ciais P, et al. The Orbiting Carbon Observatory (OCO) mission. Adv Sp Res 2004;34:700–9. http://dx.doi.org/10.1016/j.asr.2003.08.062.

[65] Connor B, Bösch H, McDuffie J, Taylor T, Fu D, Frankenberg C, et al. Quantification of uncertainties in OCO-2 measurements of XCO₂: simulations and linear error analysis. Atmos Meas Tech 2016;9:5227–38. http://dx.doi.org/10.5194/amt-9-5227-2016.

[66] Wunch D, Wennberg PO, Osterman G, Fisher B, Naylor B, Roehl CM, et al. Comparisons of the Orbiting Carbon Observatory-2 (OCO-2) XCO₂ measurements with TCCON. Atmos Meas Tech Discuss 2016:1–45. http://dx.doi.org/10.5194/amt-2016-227.

[67] Butz A, Guerlet S, Hasekamp O, Schepers D, Galli A, Aben I, et al. Toward accurate CO₂ and CH₄ observations from GOSAT. Geophys Res Lett 2011;38: L14812. http://dx.doi.org/10.1029/2011GL047888.

[68] Ravi Kumar K, Valsala V, Tiwari YK, Revadekar JV, Pillai P, Chakraborty S, et al. Intra-seasonal variability of atmospheric CO₂ concentrations over India during summer monsoons. Atmos Environ 2016;142:229–37. http://dx.doi.org/10.1016/j.atmosenv.2016.07.023.

[69] Abshire JB, Riris H, Allan GR, Weaver CJ, Mao J, Sun X, et al. A lidar approach to measure CO₂ concentrations from space for the ASCENDS mission. In: Singh UN, Pappalardo G, editors. ... 78320D. http://dx.doi.org/10.1117/12.868657.

[70] Hase F. Improved instrumental line shape monitoring for the ground-based, high-resolution FTIR spectrometers of the network for the detection of atmospheric composition change. Atmos Meas Tech 2012;5:603–10. http://dx.doi.org/10.5194/amt-5-603-2012.

[71] Emmert JT, Stevens MH, Bernath PF, Droz DP, Boone CD. Observations of increasing carbon dioxide concentration in Earth's thermosphere. Nat Geosci 2012;5:868–71. http://dx.doi.org/10.1038/ngeo1626.

[72] Wunch D, Wennberg PO, Toon GC, Connor BJ, Fisher B, Osterman GB, et al. A method for evaluating bias in global measurements of CO₂ total columns from space. Atmos Chem Phys 2011;11:12317–37. http://dx.doi.org/10.5194/acp-11-12317-2011.

[73] Miller CE, Crisp D, DeCola PL., Olsen SC, Randerson JT, Michalak AM, et al. Precision requirements for space-based X-CO₂ data. J Geophys Res 2007;112: D10314. http://dx.doi.org/10.1029/2006JD007659.

[74] Giusfredi G, Bartalini S, Borri S, Cancio P, Galli I, Mazzotti D, et al. Saturated-absorption cavity ring-down spectroscopy. Phys Rev Lett 2010110801 http://dx.doi.org/10.1103/PhysRevLett.107.270802.

[75] Galli I, Bartalini S, Borri S, Cancio P, Mazzotti D, De Natale P, et al. Molecular Gas Sensing Below Parts Per Trillion: Radiocarbon-Dioxide Optical Detection. Phys Rev Lett 2011270802 http://dx.doi.org/10.1103/PhysRevLett.107.270802.

[76] McCartt AD, Ognibene T, Bench G, Turtelaub K. Measurements of carbon-14 with cavity ring-down spectroscopy. Nucl Instrum Methods Phys Res Sect B Beam Interact with Mater Atoms 2015;361:277–80. http://dx.doi.org/10.1016/j.nimb.2015.05.036.

[77] Shved GM. On the abundances of carbon dioxide isotopologues in the atmospheres of mars and earth. Sol Syst Res 2016;50:161–4. http://dx.doi.org/10.1134/S0038094616020006.

[78] Perevalov VI, Tashkun SA. CDSD-296 (Carbon Dioxide Spectroscopic Database): Updated and Enlarged Version for Atmospheric Applications. 2008. doi: http://dx.doi.org/10.5281/zenodo.17520.

[79] Huang X, Gamache RR, Freedman RS, Schwenke DW, Lee TJ. Reliable infrared line lists for 13 CO₂ isotopologues up to E' = 18,000 cm⁻¹ and 1500 K, with line shape parameters. J Quant Spectrosc Radiat Transf 2014;147:134–44. http://dx.doi.org/10.1016/j.jqsrt.2014.05.015.

[80] Vasilchenko S, Konefal M, Mondelain D, Kassi S, Čermák P, Tashkun SA, et al. The CO₂ absorption spectrum in the 2.3 µm transparency window by high sensitivity CRDS: (I) Rovibrational lines. J Quant Spectrosc Radiat Transf 2016;184:233–40. http://dx.doi.org/10.1016/j.jqsrt.2016.07.002.

[81] Karlovets EV, Perevalov VI. The influence of isotopic substitution on the effective dipole moment parameters of CO₂ molecule. Opt Spectrosc 2015;119:16–21. http://dx.doi.org/10.1134/S0030400X15070139.

[82] Zak E, Tennyson J, Polyansky OL, Lodi L, Zobov NF, Tashkun SA, et al. A room temperature CO₂ line list with ab initio computed intensities. J Quant Spectrosc Radiat Transf 2016;177:31–42. http://dx.doi.org/10.1016/j.jqsrt.2015.12.022.

[83] Zak EJ, Tennyson J, Polyansky OL, Lodi L, Zobov NF, Tashkun SA, et al. Room temperature line lists for CO₂ symmetric isotopologues with ab initio computed intensities. J Quant Spectrosc Radiat Transf 2017;189:267–80. http://dx.doi.org/10.1016/j.jqsrt.2016.11.022.

[84] Devi VM, Benner DC, Sung K, Brown LR, Crawford TJ, Miller CE, et al. Line parameters including temperature dependences of self- and air-broadened line shapes of $^{12}\text{C}\text{O}_2$: 1.6-µm region. J Quant Spectrosc Radiat Transf 2016;177:117–44. http://dx.doi.org/10.1016/j.jqsrt.2015.12.020.

[85] Polyansky OL, Bielska K, Ghysels M, Lodi L, Zobov NF, Hodges JT, et al. High-Accuracy CO₂ Line Intensities Determined from Theory and Experiment. Phys Rev Lett 2015243001 http://dx.doi.org/10.1103/PhysRevLett.114.243001.

[86] Benner DC, Devi VM, Sung K, Brown LR, Miller CE, Payne VH, et al. Line parameters including temperature dependences of air- and self-broadened line shapes of $^{12}\text{C}\text{O}_2$: 2.06-µm region. J Mol Spectrosc 2016;326:21–47. http://dx.doi.org/10.1016/j.jms.2016.02.012.

[87] Jacquemart D, Gueye F, Lyulin OM, Karlovets EV, Baron D, Perevalov VI. Infrared spectroscopy of CO₂ isotopologues from 2200 to 7000 cm⁻¹: I—Characterizing experimental uncertainties of positions and intensities. J Quant Spectrosc Radiat Transf 2012;113:961–75. http://dx.doi.org/10.1016/j.jqsrt.2012.02.020.

[88] Toth RA, Miller CE, Brown LR, Devi VM, Benner DC. Line strengths of $^{16}\text{O}^{13}\text{C}^{16}\text{O}$, $^{16}\text{O}^{13}\text{C}^{18}\text{O}$, $^{16}\text{O}^{13}\text{C}^{17}\text{O}$ and $^{18}\text{O}^{13}\text{C}^{18}\text{O}$ between 2200 and 6800 cm⁻¹. J Mol Spectrosc 2008;251:64–89. http://dx.doi.org/10.1016/j.jms.2008.01.009.

[89] Toth RA, Miller CE, Brown LR, Devi VM, Benner DC. Line positions and strengths of $^{16}\text{O}^{12}\text{C}^{18}\text{O}$, $^{18}\text{O}^{12}\text{C}^{18}\text{O}$ and $^{17}\text{O}^{12}\text{C}^{18}\text{O}$ between 2200 and 7000 cm⁻¹. J Mol Spectrosc 2007;243:43–61. http://dx.doi.org/10.1016/j.jms.2007.03.005.

[90] Toth RA, Brown LR, Miller CE, Malathy Devi V, Benner DC. Spectroscopic database of CO₂ line parameters: 4300–7000 cm⁻¹. J Quant Spectrosc Radiat Transf 2008;109:906–21. http://dx.doi.org/10.1016/j.jqsrt.2007.12.004.

[91] Zak EJ, Tennyson J, Polyansky OL, Lodi L, Zobov NF, Tashkun SA, et al. Room temperature linelists for CO₂ asymmetric isotopologues with ab initio computed intensities. J Quant Spectrosc Radiat Transf 2017. http://dx.doi.org/10.1016/j.jqsrt.2017.01.037.

[92] Tashkun SA, Perevalov VI, Gamache RR, Lamouroux J. CDSD-296, high resolution carbon dioxide spectroscopic databank: version for atmospheric applications. J Quant Spectrosc Radiat Transf 2015;152:45–73. http://dx.doi.org/10.1016/j.jqsrt.2014.10.017.

[93] Schwenke DW, Tashkun SA, Lee TJ. An isotopic-independent highly accurate potential energy surface for CO₂ isotopologues and an initial $^{12}\text{C}^{16}\text{O}$ infrared line list. J Chem Phys 2012124311 http://dx.doi.org/10.1063/1.3697540.

[94] Huang X, Freedman RS, Tashkun SA, Schwenke DW, Lee TJ. Semi-empirical $^{12}\text{C}^{16}\text{O}$ IR line lists for simulations up to 1500 K and 20,000 cm⁻¹. J Quant Spectrosc Radiat Transf 2013;130:134–46. http://dx.doi.org/10.1016/j.jqsrt.2013.05.018.

[95] Lyulin OM, Karlovets EV, Jacquemart D, Lu Y, Liu AW, Perevalov VI. Infrared spectroscopy of $^{17}\text{O}$- and $^{18}\text{O}$-enriched carbon dioxide in the 1700–8300 cm⁻¹ wavenumber region. J Quant Spectrosc Radiat Transf 2012;113:2167–81. http://dx.doi.org/10.1016/j.jqsrt.2012.06.028.

[96] Karlovets EV, Campargue A, Mondelain D, Béguéier S, Kassi S, Tashkun SA, et al. High sensitivity cavity ring down spectroscopy of $^{18}\text{O}$-enriched carbon dioxide between 5850 and 7000 cm⁻¹: I. Analysis and theoretical modeling of the $^{16}\text{O}^{12}\text{C}^{18}\text{O}$ spectrum. J Quant Spectrosc Radiat Transf 2013;130:116–33. http://dx.doi.org/10.1016/j.jqsrt.2013.05.019.

[97] Karlovets EV, Campargue A, Mondelain D, Kassi S, Tashkun SA, Perevalov VI. High sensitivity cavity ring down spectroscopy of $^{18}\text{O}$-enriched carbon dioxide between 5850 and 7000 cm⁻¹: Part II—analysis and theoretical modeling of the $^{12}\text{C}^{18}\text{O}_2$, $^{13}\text{C}^{18}\text{O}_2$. J Quant Spectrosc Radiat Transf 2014;136:71–88. http://dx.doi.org/10.1016/j.jqsrt.2013.11.005.

[98] Campargue A, Song KF, Mouton N, Perevalov VI, Kassi S. High sensitivity CW-cavity ring down spectroscopy of five $^{13}\text{C}\text{O}_2$ isotopologues of carbon dioxide in the 1.26–1.44 µm region (I): line positions. J Quant Spectrosc Radiat Transf 2010;111:659–74. http://dx.doi.org/10.1016/j.jqsrt.2009.11.013.

[99] Duryd G, Li JS, Vinogradov I, Titov A, Joly L, Cousin J, et al. Near infrared diode laser spectroscopy of C₂H₂, H₂O, CO₂ and their isotopologues and the application to TDLAS, a tunable diode laser spectrometer for the martian PHOBOS-GRUNT space mission. Appl Phys B 2010;99:339–51. http://dx.doi.org/10.1007/s00340-010-3924-y.

[100] Toth RA, Brown LR, Miller CE, Devi VM, Benner DC. Line strengths of $^{12}\text{C}^{16}\text{O}$: 4550–7000 cm⁻¹. J Mol Spectrosc 2006;239:221–42. http://dx.doi.org/10.1016/j.jms.2006.08.001.

[101] Miller CE, Brown LR, Toth RA, Benner DC, Malathy Devi V. Near-Infrared Carbon Dioxide Spectral Database, The 10th HITRAN Database Conference Cambrifge, MA, June 2008. http://dx.doi.org/10.5281/zenodo.16555.

[102] Wübbeler G, Viquez GJP, Jousten K, Werhahn O, Elster C. Comparison and assessment of procedures for calculating the R(12) line strength of the $v_1 + 2 v_2 + v_3$ band of CO₂. J Chem Phys 2011204304 http://dx.doi.org/10.1063/1.3662134.

[103] Odintsova TA, Fasci E, Moretti L, Zak EJ, Polyansky OL, Tennyson J, et al. Highly accurate intensity factors of pure CO₂ lines near 2 µm. J Chem Phys 2017;146:244309. doi: http://dx.doi.org/10.1063/1.4989925.

[104] Hodges J.T. in preparation. 2017.

[105] Petrova TM, Solodov AM, Solodov AA, Lyulin OM, Tashkun SA, Perevalov VI. Measurements of $^{12}\text{CO}_2$ line parameters in the 8790–8860, 9340–9650 and 11,430–11,505 cm⁻¹ wavenumber regions by means of Fourier transform spectroscopy. J Quant Spectrosc Radiat Transf 2013;124:21–7. http://dx.doi.org/10.1016/j.jqsrt.2013.03.017.

[106] Petrova TM, Solodov AM, Solodov AA, Lyulin OM, Borkov YG, Tashkun SA, et al. Measurements of CO₂ line parameters in the 9250–9500 cm⁻¹ and 10,700–10,860 cm⁻¹ regions. J Quant Spectrosc Radiat Transf 2015;164:109–16. http://dx.doi.org/10.1016/j.jqsrt.2015.06.001.

[107] Tan Y, Zhao X-Q, Liu A-W, Hu S-M, Lyulin OM, Tashkun SA, et al. Cavity ring-down spectroscopy of CO₂ overtone bands near 830 nm. J Quant Spectrosc Radiat Transf 2015;165:22–7. http://dx.doi.org/10.1016/j.jqsrt.2015.06.010.
[108] Solodov AM, Petrova TM, Solodov AA, Borkov YG, Tashkun SA, Perevalov VI. Measurements of the CO₂ line parameters in the 10000-10300 cm⁻¹ region. J Quant Spectrosc Radiat Transf 2017;203:242–8. http://dx.doi.org/10.1016/j.jqsrt.2017.04.012.

[109] Majcherova Z, Macko P, Romanini D, Perevalov VI, Tashkun SA, Teffo J-L, et al. High-sensitivity CW-cavity ringdown spectroscopy of ¹²CO₂ near 1.5 µm. J Mol Spectrosc 2005;230:1–21. http://dx.doi.org/10.1016/j.jms.2004.09.011.

[110] Karlovets EV, Campargue A, Mondelain D, Kassi S, Tashkun SA, Perevalov VI. High sensitivity cavity ring down spectroscopy of ¹⁸O enriched carbon dioxide between 5850 and 7000 cm⁻¹: Part III—Analysis and theoretical modeling of the ¹²C¹⁷O₂, ¹⁶O¹²C¹⁷O. J Quant Spectrosc Radiat Transf 2014;136:89–107. http://dx.doi.org/10.1016/j.jqsrt.2013.11.006.

[111] Kassi S, Karlovets EV, Tashkun SA, Perevalov VI. Campargue A. Analysis and theoretical modeling of the ¹⁸O enriched carbon dioxide spectrum by CRDS near 1.35µm: (i) ¹⁹O¹²C¹⁸O, ¹⁶O¹²C¹⁷O, ¹²C¹⁶O₂ and ¹³C¹⁶O₂. J Quant Spectrosc Radiat Transf 2017;187:414–25. http://dx.doi.org/10.1016/j.jqsrt.2016.09.002.

[112] Laraia AL, Gamache RR, Lamouroux J, Gordon IE, Rothman LS. Total internal partition sums to support planetary remote sensing. Icarus 2011;215:391–400. http://dx.doi.org/10.1016/j.icarus.2011.06.004.

[113] Oyafuso F, Payne VH, Drouin BJ, Devi VM, Benner DC, Sung K, et al. High accuracy absorption coefficients for the Orbiting Carbon Observatory-2 (OCO-2) mission: Validation of updated carbon dioxide cross-sections using atmospheric spectra. J Quant Spectrosc Radiat Transf 2017;203:213–23. http://dx.doi.org/10.1016/j.jqsrt.2017.06.012.

[114] Gamache RR, Lamouroux J. Predicting accurate line shape parameters for CO₂ transitions. J Quant Spectrosc Radiat Transf 2013;130:158–71. http://dx.doi.org/10.1016/j.jqsrt.2013.05.021.

[115] Lamouroux J, Gamache RR, Laraia AL, Hartmann J-M, Boulet C. Semiclational calculations of half-widths and line shifts for transitions in the 30012 ← 00001 and 30013 ← 00001 bands of CO₂. III: Self collisions. J Quant Spectrosc Radiat Transf 2012;113:1536–46. http://dx.doi.org/10.1016/j.jqsrt.2012.03.035.

[116] Lamouroux J, Gamache RR, Laraia AL, Hartmann J-M, Boulet C. Semiclational calculations of half-widths and line shifts for transitions in the 30012 ← 00001 and 30013 ← 00001 bands of CO₂ II: Collisions with O₂ and air. J Quant Spectrosc Radiat Transf 2012;113:991–1003. http://dx.doi.org/10.1016/j.jqsrt.2012.02.015.

[117] Lamouroux J, Régalia L, Thomas X, Vander Auwera J, Gamache RR, Hartmann JM. CO₂ line-mixing database and software update and its tests in the 2.1 µm and 4.3 µm regions. J Quant Spectrosc Radiat Transf 2015;151:88–96. http://dx.doi.org/10.1016/j.jqsrt.2014.09.017.

[118] Hedelt P, von Paris P, Godolt M, Gebauer S, Grenfell JL, Rauer H, et al. Spectral features of earth-like planets and their detectability at different orbital distances around F, G, and K-type stars. Astron Astrophys 2013;9:15. http://dx.doi.org/10.1051/0004-6361/201117723.

[119] Babikov YL, Mikhailenko SN, Barbe A, Tyuterev VG. S&MPO-An information system for ozone spectroscopy on the WEB. J Quant Spectrosc Radiat Transf 2014;145:169–96. http://dx.doi.org/10.1016/j.jqsrt.2014.04.024.

[120] Barbe A, Mikhailenko S, Starikova E, De Backer M-R, Tyuterev VG, Mondelain D, et al. Ozone spectroscopy in the electronic ground state: High-resolution spectra analyses and update of line parameters since 2003. J Quant Spectrosc Radiat Transf 2013;130:172–90. http://dx.doi.org/10.1016/j.jqsrt.2013.06.007.

[121] Mikhailenko SN. Studies of ozone absorption spectra between 2000 and 2015. Atmos Ocean Opt 2015;28:587–606.

[122] Rixon G., Dubernet M.L., Piskunov N., Walton N., Mason N., Le Sidaner P., et al. VAMDC—The Virtual Atomic and Molecular Data Centre—A New Way to Disseminate Atomic and Molecular Data—VAMDC Level 1 Release, 2011, p. 107–15. doi:10.1063/1.3585810.

[123] Dubernet ML, Antony BK, Ba YA, Babikov YL, Bartschat K, Boudon V, et al. The virtual atomic and molecular data centre (VAMDC) consortium. J Phys B At Mol Opt Phys 2016;49:74003. http://dx.doi.org/10.1088/0953-4075/49/7/074003.

[124] Picquet-Varrault B, Orphal J, Doussin J-F, Carlier P, Flaud J-M. Laboratory intercomparison of the ozone absorption coefficients in the mid-infrared (10 µm) and ultraviolet (300 – 350 nm) spectral regions. J Phys Chem A 2005;109:1008–14. http://dx.doi.org/10.1021/jp0405411.

[125] Janssen C, Boursier C, Jeseck P, Té Y. Line parameter study of ozone at 5 and 10 µm using atmospheric FTIR spectra from the ground: A spectroscopic database and wavelength region comparison. J Mol Spectrosc 2016;326:48–59. http://dx.doi.org/10.1016/j.jms.2016.04.003.

[126] Flaud J-M, Camy-Peyret C, Rinsland CP, Smith MAH, Malathy Devi V. Atlas of ozone line parameters from microwave to medium infrared. New York: Academic Press; 1990.

[127] Barbe A, Plateaux JJ, Bouazza S, Sulakshina O, Mikhailenko S, Tyuterev V, et al. Experimental and theoretical study of absolute intensities of ozone spectral lines in the range 1850–2300 cm⁻¹. J Quant Spectrosc Radiat Transf 1994;52:341–55. http://dx.doi.org/10.1016/0022-4073(94)90164-3.

[128] Tyuterev VG, Barbe A, Mikhailenko SN, Tashkun SA. Ozone 5 µm range revisited: accurate laboratory measurements and ab initio calculations. In: 13th HITRAN Database Conf.

[129] Goldman A, Barbe A, Tyuterev VG, De Backer-Barilly M-R, Hannigan JW, Coffey MT, et al. Identification of enhanced absorption by ¹⁶O₃ lines around 5 µm in high-resolution FTIR solar spectra. J Quant Spectrosc Radiat Transf 2005;96:241–50. http://dx.doi.org/10.1016/j.jqsrt.2004.10.009.

[130] Wagner G, Birk M, Schreier F, Flaud JM. Spectroscopic database for ozone in the fundamental spectral regions. J Geophys Res Atmos 2002;107:1–18. http://dx.doi.org/10.1029/2001JD000818.

[131] Flaud J-M, Piccolo C, Carli B, Perrin A, Coudert LH, Teffo JL, et al. Molecular line parameters for the MIPAS (Michelson Interferometer for Passive Atmospheric Sounding) experiment. Atmos Ocean Opt 2003;16:172–82.

[132] Barbe A, Sulakshina O, Plateaux JJ, Hamdouni A, Bouazza S. High-resolution infrared spectra of ozone in the 2300-2600 cm⁻¹ Region. J Mol Spectrosc 1995;170:244–50. http://dx.doi.org/10.1006/jmsp.1995.1068.

[133] Tyuterev VG, Kochanov R V, Tashkun SA. Accurate ab initio dipole moment surfaces of ozone: first principle intensity predictions for rotationally resolved spectra in a large range of overtone and combination bands. J Chem Phys 2017;146:64304. http://dx.doi.org/10.1063/1.4973977.

[134] Tyuterev VG, Kochanov R V, Tashkun SA, Holka F, Szalay PG. New analytical model for the ozone electronic ground state potential surface and accurate ab initio vibrational predictions at high energy range. J Chem Phys 2013143073 http://dx.doi.org/10.1063/1.4821638.

[135] Bouazza S, Mikhailenko S, Barbe A, Regalia L, Tyuterev VG, Plateaux JJ. The v₁ + v₂ + 2v₃ and v₂ + 3v₃ Bands of ¹⁶O₃. J Mol Spectrosc 1995;174:510–9. http://dx.doi.org/10.1006/jmsp.1995.0019.

[136] Barbe A, Sulakshina O, Plateaux JJ, Tyuterev VG, Bouazza S. Line Positions and Intensities of the 3v₁ + v₃ Band of Ozone. J Mol Spectrosc 1996;175:296–302. http://dx.doi.org/10.1006/jmsp.1996.0035.

[137] Barbe A, Mikhailenko S, Tyuterev V, Hamdouni A, Plateaux JJ. Analysis of the 2v₁ + 2v₂ + v₃ Band of Ozone. J Mol Spectrosc 1995;171:583–8. http://dx.doi.org/10.1006/jmsp.1995.1147.

[138] Barbe A., Mikhailenko S.N. Unpublished results. 2017.

[139] Flaud J-M, Barbe A, Camy-Peyret C, Plateaux JJ. High resolution analysis of the 5v₃, 3v₁ + v₂ + v₃, and v₁ + 4v₃ bands of ¹⁶O₃: line positions and intensities. J Mol Spectrosc 1996;177:34–9. http://dx.doi.org/10.1006/jmsp.1996.0114.

[140] Birk M, Wagner G, Flaud JM, Hausamann D. Line strengths in the v₃ - v₂ hot band of ozone. J Mol Spectrosc 1994;163:262–75. http://dx.doi.org/10.1006/jmsp.1994.1022.

[141] Flaud JM, Wagner G, Birk M, Camy-Peyret C, Claveau C, De Backer-Barilly MR, et al. Ozone absorption around 10 µm. J Geophys Res Atmos 2003;108:4269. http://dx.doi.org/10.1029/2002JD002755.

[142] Mikhailenko S, Barbe A, Tyuterev V. Extended analysis of line positions and intensities of ozone bands in the 2900–3400 cm⁻¹ region. J Mol Spectrosc 2002;215:29–41. http://dx.doi.org/10.1006/jmsp.2002.8597.

[143] Barbe A, De Backer M-R, Starikova E, Tashkun SA, Thomas X, Tyuterev VG. FTS high resolution spectra of ¹⁶O₃ in 3500 and 5500 cm⁻¹ regions. First example of new theoretical modelling for a polyad of strongly coupled states. J Quant Spectrosc Radiat Transf 2012;113:829–39. http://dx.doi.org/10.1016/j.jqsrt.2012.02.034.

[144] Mikhailenko S, Barbe A, Tyuterev VG, Regalia L, Plateaux JJ. Line positions and intensities of the v₁ + v₂ + 3v₃, v₂ + 4v₃, and 3v₁ + 2v₂ bands of ozone. J Mol Spectrosc 1996;180:227–35. http://dx.doi.org/10.1006/jmsp.1996.0246.

[145] Barbe A, Plateaux JJ, Tyuterev VG, Mikhailenko S. Analysis of high resolution measurements of the 2v₁ + 3v₃ band of ozone: coriolis interaction with the v₁ + 3v₂ + 2v₃ band. J Quant Spectrosc Radiat Transf 1998;59:185–94. http://dx.doi.org/10.1016/S0022-4073(97)00117-9.

[146] Toon G.C. Evaluation of HITRAN 2016 O₂ linelist 2017. http://mark4sun.jpl.nasa.gov/report/o3_spectroscopy_evalulation_20170117.pdf.

[147] Toon GC, Blavier J-F, Sung K, Rothman LS, Gordon IE. HITRAN spectroscopy evaluation using solar occultation FTIR spectra. J Quant Spectrosc Radiat Transf 2016;182:324–36. http://dx.doi.org/10.1016/j.jqsrt.2016.05.021.

[148] Perrin A, Vasserot A-M, Flaud J-M, Camy-Peyret C, Malathy Devi V, Smith MAH, et al. The 2.5-µm bands of ozone: line positions and intensities. J Mol Spectrosc 1991;149:519–29. http://dx.doi.org/10.1016/0022-2852(91)90307-V.

[149] Campargue A, Kassi S, Romanini D, Barbe A, De Backer-Barilly M-R, Tyuterev VG. CW-cavity ring down spectroscopy of the ozone molecule in the 6625–6830 cm⁻¹ region. J Mol Spectrosc 2006;240:1–13. http://dx.doi.org/10.1016/j.jms.2006.07.010.

[150] Barbe A, De Backer-Barilly M-R, Tyuterev VG, Kassi S, Campargue A. Detection and analysis of new bands of ¹⁶O₃ by CRDS between 6500 and 7300 cm⁻¹. J Mol Spectrosc 2011;269:175–86. http://dx.doi.org/10.1016/j.jms.2011.06.005.

[151] Tyuterev VG, Kochanov R, Campargue A, Kassi S, Mondelain D, Barbe A, et al. Does the "Reef Structure" at the ozone transition state towards the dissociation exist? New insight from calculations and ultrasensitive spectroscopy experiments Phys Rev Lett 2014143002 http://dx.doi.org/10.1103/PhysRevLett.113.143002.

[152] Marcus RA. Theory of mass-independent fractionation of isotopes, phase space accessibility, and a role of isotopic symmetry. Proc Natl Acad Sci 2013;110:17703–7. http://dx.doi.org/10.1073/pnas.1213080110.

[153] Tashkun SA, Perevalov VI, Karlovets EV, Kassi S, Campargue A. High sensitivity cavity ring down spectroscopy of N₂O near 1.22µm: (II) ¹⁴N₂¹⁶O line intensity modeling and global fit of ¹⁴N₂¹⁸O line positions. J Quant Spectrosc Radiat Transf 2016;176:62–9. http://dx.doi.org/10.1016/j.jqsrt.2016.02.020.

[154] Tashkun SA, Perevalov VI, Liu A-W, Hu S-M. Global modeling of the ¹⁵N₂¹⁶O line positions within the framework of the polyad model of effective Hamiltonian and a room temperature ¹⁵N₂¹⁶O line list. J Quant Spectrosc Radiat Transf 2016;175:1–7. http://dx.doi.org/10.1016/j.jqsrt.2016.01.038.

[155] Perevalov VI, Tashkun SA, Kochanov RV, Liu A-W, Campargue A. Global modeling of the ¹⁴N₂¹⁶O line positions within the framework of the polyad model of effective Hamiltonian. J Quant Spectrosc Radiat Transf 2012;113:1004–12. http://dx.doi.org/10.1016/j.jqsrt.2011.12.008.
[156] Karlovets EV, Perevalov VI. Calculation of the carbon dioxide effective dipole moment parameters of the $q_1$ and $q_2$ types for rare isotopologues. Opt Atms I Okeana (in Russ) 2011;24:101–6.

[157] Tashkun SA, Perevalov VI, Lavrentieva NN. NOSD-1000, the high-temperature nitrous oxide spectroscopic databank. J Quant Spectrosc Radiat Transf 2016;177:43–8. http://dx.doi.org/10.1016/j.jqsrt.2015.11.014.

[158] Ding Y, Perevalov VI, Tashkun SA, Teffo J-L, Hu S, Bertseva E, et al. Weak overtone transitions of $N_2O$ around 1.05 µm by ICLAS-VESELJ. J Mol Spectrosc 2003;220:80–6. http://dx.doi.org/10.1016/S0022-2852(03)00060-2.

[159] Liu AW, Kassi S, Malara P, Romanini D, Perevalov VI, Tashkun SA, et al. High sensitivity CW-cavity ring down spectroscopy of $N_2O$ near 1.5 µm (I). J Mol Spectrosc 2007;244:33–47. http://dx.doi.org/10.1016/j.jms.2007.01.007.

[160] Toth R.A. Linelist of $N_2O$ parameters from 500 to 7500 cm$^{-1}$. n.d. http://mark4sun.jpl.nasa.gov/n2o.html.

[161] Loos J, Birk M, Wagner G. Pressure broadening, -shift, speed dependence and line mixing in the $v_3$ rovibrational band of $N_2O$. J Quant Spectrosc Radiat Transf 2015;151:300–9. http://dx.doi.org/10.1016/j.jqsrt.2014.10.008.

[162] Li G, Gordon IE, Rothman LS, Tan Y, Hu S-M, Kassi S, et al. Rovibrational line lists for nine isotopologues of the CO molecule in the $X^1\Sigma^+$ ground electronic state. Astrophys J Suppl Ser 2015;216:15. http://dx.doi.org/10.1088/0037-0049/216/1/15.

[163] Li G, Gordon IE, Bernath PF, Rothman LS. Direct fit of experimental ro-vibrational intensities to the dipole moment function: Application to HCL. J Quant Spectrosc Radiat Transf 2011;112:1543–50. http://dx.doi.org/10.1016/j.jqsrt.2011.03.014.

[164] Coxon JA, Hajigeorgiou PG. Direct potential fit analysis of the $X^1\Sigma^+$ ground state of CO. J Chem Phys 2004;121:2992–3008. http://dx.doi.org/10.1063/1.1768167.

[165] Le Roy RJ. LEVEL: A computer program for solving the radial Schrödinger equation for bound and quasibound levels. J Quant Spectrosc Radiat Transf 2017;186:167–78. http://dx.doi.org/10.1016/j.jqsrt.2016.05.028.

[166] Malathy Devi V, Chris Benner D, Smith MAH, Mantz AW, Sung K, Brown LR, et al. Spectral line parameters including temperature dependences of self- and air-broadening in the 2–0 band of CO at 2.3 µm. J Quant Spectrosc Radiat Transf 2012;113:1013–33. http://dx.doi.org/10.1016/j.jqsrt.2012.02.010.

[167] Hartmann J-M, Boulet C. Line shape parameters for HF in a bath of argon as a test of classical path models. J Chem Phys 2000;113:9000. http://dx.doi.org/10.1063/1.1319346.

[168] Pollock CR, Petersen FR, Jennings DA, Wells JS, Maki AG. Absolute frequency measurements of the 2-0 band of CO at 2.3 µm: Calibration standard frequencies from high resolution color center laser spectroscopy. J Mol Spectrosc 1983;99:357–68. http://dx.doi.org/10.1016/0022-2852(83)903020-X.

[169] Mondelain D, Sala T, Kassi S, Romanini D, Marangoni M, Campargue A. Broadband and highly sensitive comb-assisted cavity ring down spectroscopy of CO near 1.57 µm with sub-MHz frequency accuracy. J Quant Spectrosc Radiat Transf 2015;154:35–43. http://dx.doi.org/10.1016/j.jqsrt.2014.11.021.

[170] Cyanag A, Wójtewicz S, Kowzan G, Zaborowski M, Wcisoł P, Nawrocki J, et al. Absolute molecular transition frequencies measured by three cavity-enhanced spectroscopy techniques. J Chem Phys 2016;144:0–11. http://dx.doi.org/10.1063/1.4952651.

[171] Tan Y, Wang J, Zhao X-Q, Liu A-W, Hu S-M. Cavity ring-down spectroscopy of the fifth overtone of CO. J Quant Spectrosc Radiat Transf 2017;187:274–9. http://dx.doi.org/10.1016/j.jqsrt.2016.10.003.

[172] Malathy Devi V, Chris Benner D, Smith MAH, Mantz AW, Sung K, Brown LR. Spectral line parameters including temperature dependences of air-broadening for the 2–0 bands of $^{13}\text{C}^{18}\text{O}$ and $^{12}\text{C}^{18}\text{O}$ at 2.3 µm. J Mol Spectrosc 2012;276:277–34–8. http://dx.doi.org/10.1016/j.jms.2012.05.005.

[173] Sinclair PM, Duggan R, Berman R, Drummond JR, May AD. Line broadening in the fundamental band of CO in CO–He and CO–Ar mixtures. J Mol Spectrosc 1998;191:258–64. http://dx.doi.org/10.1006/jmsp.1998.7628.

[174] Picard-Bersellini A, Charneau R, Brechignac P. Pressure broadening of CO infrared lines perturbed by $H_2$ and He. J Chem Phys 1983;78:5900. http://dx.doi.org/10.1063/1.444594.

[175] Luo C, Wehr R, Drummond JR, May AD, Thibault F, Boissoles J, et al. Shifting and broadening in the fundamental band of CO highly diluted in He and Ar: a comparison with theory. J Chem Phys 2001;115:2198–206. http://dx.doi.org/10.1063/1.1383049.

[176] Brown LR, Sung K, Benner DC, Devi VM, Boudon V, Gabard T, et al. Methane line parameters in the HITRAN2012 database. J Quant Spectrosc Radiat Transf 2013;130:201–19. http://dx.doi.org/10.1016/j.jqsrt.2013.06.020.

[177] Kozlov DN, Sadovskii DA, Radi PP. Laser-induced grating spectroscopy of highly excited overtone and combination vibrational states of methane. J Mol Spectrosc 2013;291:23–32. http://dx.doi.org/10.1016/j.jms.2013.04.005.

[178] Ulenikov ON, Bekhtereva ES, Albert S, Bauerecker S, Niederer HM, Quack M. Survey of the high resolution infrared spectrum of methane ($^{12}\text{CH}_4$ and $^{13}\text{CH}_4$): Partial vibrational assignment extended towards 12 000 cm$^{-1}$. J Chem Phys 2014234302 http://dx.doi.org/10.1063/1.4899263.

[179] Devi VM, Benner DC, Sung K, Crawford TJ, Yu S, Brown LR, et al. Self- and air-broadened line shapes in the $2\nu_3$ P and R branches of $^{12}\text{CH}_4$. J Mol Spectrosc 2015;315:114–36. http://dx.doi.org/10.1016/j.jms.2015.05.003.

[180] Rey M, Nikitin AV, Tyuterev VG. Convergence of normal mode variational calculations of methane spectra: Theoretical linelist in the icosad range computed from potential energy and dipole moment surfaces. J Quant Spectrosc Radiat Transf 2015;164:207–20. http://dx.doi.org/10.1016/j.jqsrt.2015.06.009.

[181] Delahaye T, Maxwell SE, Reed ZD, Lin H, Hodges JT, Sung K, et al. Precise methane absorption measurements in the 1.64 µm spectral region for the MERLIN mission. J Geophys Res Atmos 2016;121:7360–70. http://dx.doi.org/10.1002/2016JD025024.

[182] Nikitin AV, Rey M, Tashkun SA, Kassi S, Mondelain D, Campargue A, et al. Analyses and modeling of the $^{12}\text{CH}_4$ spectrum at 80 K between 6539 and 6800 cm$^{-1}$. J Quant Spectrosc Radiat Transf 2016;168:207–16. http://dx.doi.org/10.1016/j.jqsrt.2015.09.014.

[183] Hashemi R, Predoi-Cross A, Nikitin AV, Tyuterev VG, Sung K, Smith MAH, et al. Spectroscopic line parameters of $^{12}\text{CH}_4$ for atmospheric composition retrievals in the 4300–4500 cm$^{-1}$ region. J Quant Spectrosc Radiat Transf 2017;186:106–17. http://dx.doi.org/10.1016/j.jqsrt.2016.03.024.

[184] Hargreaves RJ, Bernath PF, Bailey J, Dulic M. Empirical line lists and absorption cross sections for methane at high temperatures. Astrophys J 2015;813:12. http://dx.doi.org/10.1088/0004-637X/813/1/12.

[185] Amyay B, Louviot M, Pirali O, Georges R, Vander Auwera J, Boudon V. Global analysis of the high temperature infrared emission spectrum of $^{12}\text{CH}_4$ in the dyad ($v_2 / v_4$) region. J Chem Phys 2016;144:24312. http://dx.doi.org/10.1063/1.4939521.

[186] Ba YA, Wenger C, Surleau R, Boudon V, Rotger M, Daumont L, et al. MeCaSDa and ECaSDa: methane and ethane calculated spectroscopic databases for the virtual atomic and molecular data centre. J Quant Spectrosc Radiat Transf 2013;130:62–8. http://dx.doi.org/10.1016/j.jqsrt.2013.05.001.

[187] Tyuterev V, Tashkun S, Rey M, Kochanov R, Nikitin A, Delahaye T. Accurate Spectroscopic Models for Methane Polyads Derived from a Potential Energy Surface Using High-Order Contact Transformations. J Phys Chem A 2013;117:13779–805. http://dx.doi.org/10.1021/jp408116j.

[188] Birk M, Wagner G, Loos J, Wilczewski J, Mondelain D, Campargue A, et al. Methane and water spectroscopic database for TROPOMI/Sentinel-5 Pre-cursor in the 2.3 µm region. In: EGU-2017, Vienna; 2017.

[189] Devi VM, Benner DC, Smith MAH, Mantz AW, Sung K, Crawford TJ, et al. Self- and air-broadened line shape parameters in the $v_2+v_3$ band of $^{12}\text{CH}_4$: 4500–4630 cm$^{-1}$. J Quant Spectrosc Radiat Transf 2015;152:149–65. http://dx.doi.org/10.1016/j.jqsrt.2014.11.011.

[190] Nikitin AV, Thomas X, Régalia L, Daumont L, Rey M, Tashkun SA, et al. Measurements and modeling of long-path $^{12}\text{CH}_4$ spectra in the 4800–5300 cm$^{-1}$ region. J Quant Spectrosc Radiat Transf 2014;138:116–23. http://dx.doi.org/10.1016/j.jqsrt.2014.02.005.

[191] Lyulin OM, Nikitin AV, Perevalov VI, Morino I, Yokota T, Kumazawa R, et al. Measurements of $N_2$- and $O_2$-broadening and shifting parameters of methane spectral lines in the 5550–6236 cm$^{-1}$ region. J Quant Spectrosc Radiat Transf 2009;110:654–68. http://dx.doi.org/10.1016/j.jqsrt.2009.02.012.

[192] Nikitin A.V., Thomas X., Daumont L., Rey M., Sung K., Toon G.C., et al. Measurements and analysis of $^{12}\text{CH}_4$ spectra in the 5300–5550 cm$^{-1}$ region 2017: in preparation.

[193] Nikitin AV, Lyulin OM, Mikhailenko SN, Perevalov VI, Filippov NN, Grigoriev IM, et al. GOSAT-2014 methane spectral line list. J Quant Spectrosc Radiat Transf 2015;154:63–71. http://dx.doi.org/10.1016/j.jqsrt.2014.12.003.

[194] Nikitin AV, Chizhmakova IS, Rey M, Tashkun SA, Kassi S, Mondelain D, et al. Analysis of the absorption spectrum of $^{12}\text{CH}_4$ in the region 5855–6250 cm$^{-1}$ of the $2\nu_3$ band. J Quant Spectrosc Radiat Transf 2017;203:341–8. http://dx.doi.org/10.1016/j.jqsrt.2017.05.014.

[195] Starikova E, Nikitin AV, Rey M, Tashkun SA, Mondelain D, Kassi S, et al. Assignment and modeling of the absorption spectrum of $^{13}\text{CH}_4$ band (5853–6201 cm$^{-1}$). J Quant Spectrosc Radiat Transf 2016;177:170–80. http://dx.doi.org/10.1016/j.jqsrt.2015.12.023.

[196] Béguier S, Kassi S, Campargue A. An empirical line list for methane in the 1.25 µm transparency window. J Mol Spectrosc 2015;308–309:1–5. http://dx.doi.org/10.1016/j.jms.2014.12.020.

[197] Béguier S, Liu AW, Campargue A. An empirical line list for methane near 1 µm (9028–10,435 cm$^{-1}$). J Quant Spectrosc Radiat Transf 2015;166:6–12. http://dx.doi.org/10.1016/j.jqsrt.2015.07.003.

[198] Rothman LS, Gordon IE, Barbe A, Benner DC, Bernath PF, Birk M, et al. The HITRAN 2008 molecular spectroscopic database. J Quant Spectrosc Radiat Transf 2009;110:533–72. http://dx.doi.org/10.1016/j.jqsrt.2009.02.013.

[199] Tennyson J, Yurchenko SN, Al-Refaie AF, Barton EJ, Chubb KL, Coles PA, et al. The ExoMol database: Molecular line lists for exoplanet and other hot atmospheres. J Mol Spectrosc 2016;327:73–94. http://dx.doi.org/10.1016/j.jms.2016.05.002.

[200] Rey M, Nikitin A V, Tyuterev VG. First principles intensity calculations of the methane rovibrational spectra in the infrared up to 9300 cm$^{-1}$. Phys Chem Chem Phys 2013;15:10049. http://dx.doi.org/10.1039/c3cp50275a.

[201] Rey M, Nikitin A V, Tyuterev VG. Theoretical hot methane line lists up to T = 2000 K for astrophysical applications. Astrophys J 2014;789:2. http://dx.doi.org/10.1088/0004-637X/789/1/2.

[202] Nikitin AV, Rey M, Tyuterev VG. New dipole moment surfaces of methane. Chem Phys Lett 2013;565:5–11. http://dx.doi.org/10.1016/j.cplett.2013.02.022.

[203] Nikitin AV, Rey M, Tyuterev VG. Rotational and vibrational energy levels of methane calculated from a new potential energy surface. Chem Phys Lett 2011;501:179–86. http://dx.doi.org/10.1016/j.cplett.2010.11.008.

[204] Nikitin AV, Rey M, Tyuterev VG. First fully ab initio potential energy surface of methane with a spectroscopic accuracy. J Chem Phys 2016114309 http://dx.doi.org/10.1063/1.4961973.

[205] Rey M, Nikitin A V, Babikov YL, Tyuterev VG. TheoReTS-An information system for theoretical spectra based on variational predictions from