Our IR spectra have been produced through high-quality quantum chemical calculations which are carefully tuned by using an optimal starting geometry, calculation method, basis set, and the scaling factor of vibrational frequencies determined by comparing with over 2,500 experimental frequencies. A detailed description is available on our technology webpage. The accuracy of the estimated IR spectra has been verified with dozens of thousands of the existing experimental IR spectra, confirming a decent accuracy.
Our Deep Data of chemical compounds have been used by many researchers around the world and cited a number of times in the scientific publications of high-impact journals including NATURE, ELSEVIER, Springer, American Chemical Society, Royal Society of Chemistry, and Wiley.