%mem=10000000
# mp2(full)/6-31g*
C4H6 isomer. CH3-CH=C=CH2. C1 symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -155.422900 (HF = -154.898272).
0 1
H,0,0.6179631996,1.9727540787,-1.4663006569
C,0,0.3782238122,1.6817771094,-0.4387375078
H,0,1.312300936,1.4931473833,0.0940270557
C,0,-0.5019006628,0.4616909415,-0.4204015294
H,0,-0.1249207517,2.53118706,0.0338901848
C,0,-0.1793490304,-0.6703172602,0.160709911
H,0,-1.4654393299,0.5340361223,-0.9244707459
C,0,0.1493184907,-1.7989702092,0.743598256
H,0,0.6808824308,-2.5810782044,0.2088882665
H,0,-0.0985421431,-1.9951299285,1.7829511162
--link1--
%mem=10000000
# mp2(full)/6-31g*
C5H8 isoprene H2C=CHC(CH3)=CH2 trans mp2(full)/6-31g* = -194.6176205
0 1
c1
c2 c1 rc2
c3 c2 rc3 c1 ac3
c4 c3 rc4 c2 ac4 c1 tc4
c5 c2 rc5 c1 ac5 c3 tc5
h1 c1 rh1 c2 ah1 c3 th1
h2 c1 rh2 c2 ah2 h1 th2
h3 c3 rh3 c2 ah3 c1 th3
h4 c4 rh4 c3 ah4 c2 th4
h5 c4 rh5 c3 ah5 h4 th5
h6 c5 rh6 c2 ah6 c3 th6
h7 c5 rh7 c2 ah7 h6 th7
h8 c5 rh8 c2 ah8 h6 th8
 rc2=1.34564262
 rc3=1.4646489
 ac3=119.6845773
 rc4=1.34268939
 ac4=125.36514571
 tc4=180.00184595
 rc5=1.50297076
 ac5=121.63732033
 tc5=180.00016252
 rh1=1.08621517
 ah1=121.47064946
 th1=0.00000013
 rh2=1.08552027
 ah2=121.80274131
 th2=180.00010749
 rh3=1.08991864
 ah3=115.89124338
 th3=0.00187788
 rh4=1.08464694
 ah4=121.0629151
 th4=179.99982823
 rh5=1.08474658
 ah5=122.4134517
 th5=180.00037115
 rh6=1.09468321
 ah6=110.98916497
 th6=59.62570563
 rh7=1.09226644
 ah7=110.80098439
 th7=120.37168852
 rh8=1.09468433
 ah8=110.98889438
 th8=-119.25776283
--link1--
%mem=10000000
# mp2(full)/6-31g*
cyclopentane twist c5h10 C2 symmetry. Note: NImag=1 but has
same hf/6-31g* energy and structure as nosym species
(zpe=0.134563,Etherm=0.139933)
mp2(full)/6-31g* = -195.8401008
0 1
x1
x2 x1 1.0
x3 x1 1.0 x2 90.0
c1 x1 rc1 x2 90.0 x3 0.0
c2 x1 rc2 c1 90.0 x2 -90.0
c3 x1 rc2 c1 90.0 c2 180.0
c4 c2 rc4 x1 ac4 c1 tc4
c5 c3 rc4 x1 ac4 c1 tc4
h1 c1 rh1 c4 ah1 c2 th1
h2 c1 rh1 c5 ah1 c3 th1
h3 c2 rh3 c3 ah3 c4 th3
h4 c3 rh3 c2 ah3 c5 th3
h5 c2 rh5 c3 ah5 h3 th5
h6 c3 rh5 c2 ah5 h4 th5
h7 c4 rh7 c2 ah7 c1 th7
h8 c5 rh7 c3 ah7 c1 th7
h9 c4 rh9 c2 ah9 h7 th9
h10 c5 rh9 c3 ah9 h8 th9
 rc1=2.31979121
 rc2=0.76343534
 rc4=1.5316738
 ac4=102.82341114
 tc4=21.74376733
 rh1=1.09394758
 ah1=110.90430963
 th1=134.24656366
 rh3=1.09449312
 ah3=113.65449483
 th3=122.52762438
 rh5=1.09683957
 ah5=109.48752416
 th5=120.29396553
 rh7=1.09544565
 ah7=109.17394418
 th7=117.96283408
 rh9=1.0940256
 ah9=112.95332269
 th9=118.88042225
--link1--
%mem=10000000
# mp2(full)/6-31g*
n-pentane c5h12 mp2(full)/6-31g* = -197.0155322
0 1
c1
x1 c1 1.0
x2 c1 1.0 x1 90.0
x3 c1 1.0 x2 90.0 x1 -90.0
c2 c1 rc2 x3 90.0 x1 tc2
c3 c1 rc2 x3 90.0 x1 -tc2
c4 c2 rc4 c1 ac4 c3 180.0
c5 c3 rc4 c1 ac4 c2 180.0
h1 c1 rh1 x2 90.0 x1 th1
h2 c1 rh1 x2 90.0 x1 -th1
h3 c2 rh3 c1 ah3 c3 th3
h4 c2 rh3 c1 ah3 c3 -th3
h5 c3 rh3 c1 ah3 c2 th3
h6 c3 rh3 c1 ah3 c2 -th3
h7 c4 rh7 c2 ah7 c1 th7
h8 c4 rh7 c2 ah7 c1 -th7
h9 c5 rh7 c3 ah7 c1 th7
h10 c5 rh7 c3 ah7 c1 -th7
h11 c4 rh11 c2 ah11 c1 180.0
h12 c5 rh11 c3 ah11 c1 180.0
 rc2=1.52508799
 tc2=123.31548598
 rc4=1.52479816
 ac4=112.81175042
 rh1=1.09832149
 th1=53.10649118
 rh3=1.0969251
 ah3=109.14211231
 th3=57.88208474
 rh7=1.09410401
 ah7=110.84314462
 th7=59.79016977
 rh11=1.09363906
 ah11=111.5323897
--link1--
%mem=10000000
# mp2(full)/6-31g*
Neopentane. C(CH3)4. Td symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -197.023254 (HF = -196.333108).
0,1
C
C,1,R1
C,1,R1,2,109.471221
C,1,R1,2,109.471221,3,120.000000,0
C,1,R1,2,109.471221,3,-120.000000,0
H,2,RH,1,A1,3,180.000000,0
H,2,RH,1,A1,6,120.000000,0
H,2,RH,1,A1,6,-120.000000,0
H,3,RH,1,A1,2,180.000000,0
H,3,RH,1,A1,9,120.000000,0
H,3,RH,1,A1,9,-120.000000,0
H,4,RH,1,A1,2,180.000000,0
H,4,RH,1,A1,12,120.000000,0
H,4,RH,1,A1,12,-120.000000,0
H,5,RH,1,A1,2,180.000000,0
H,5,RH,1,A1,15,120.000000,0
H,5,RH,1,A1,15,-120.000000,0
R1=1.528301
RH=1.094761
A1=110.941331
--link1--
%mem=10000000
# mp2(full)/6-31g*
1,3-cyclohexadiene. C6H8. C2 symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -232.6228171 (HF = -231.829545).
0,1
H,0,1.2581414379,0.1627748701,-2.0487963671
C,0,0.7248928133,-0.2397169696,-1.1813294811
C,0,0.7133174,0.1596591578,1.2533418136
C,0,-1.411086205,-0.1485527497,0.100697176
C,0,-0.7133174,-0.1596591578,1.2533418136
C,0,-0.7248928133,0.2397169696,-1.1813294811
C,0,1.411086205,0.1485527497,0.100697176
H,0,1.2013102104,0.3962202872,2.1958301035
H,0,-2.4800776256,-0.3484975143,0.0956496235
H,0,-1.2013102104,-0.3962202872,2.1958301035
H,0,-0.7449977178,1.3365334966,-1.2789404108
H,0,2.4800776256,0.3484975143,0.0956496235
H,0,0.7449977178,-1.3365334966,-1.2789404108
H,0,-1.2581414379,-0.1627748701,-2.0487963671
--link1--
%mem=10000000
# mp2(full)/6-31g*
para-cyclohexadiene. C6H8. D2h symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -232.620867 (HF = -231.831931).
0,1
H,0,0.,0.871293467,-2.172430416
C,0,0.,0.,-1.5003313239
C,0,1.2485216985,0.,0.6693301074
C,0,-1.2485216985,0.,0.6693301074
C,0,0.,0.,1.5003313239
C,0,-1.2485216985,0.,-0.6693301074
C,0,1.2485216985,0.,-0.6693301074
H,0,2.1974172406,0.,1.2030702332
H,0,2.1974172406,0.,-1.2030702332
H,0,0.,0.871293467,2.172430416
H,0,-2.1974172406,0.,-1.2030702332
H,0,-2.1974172406,0.,1.2030702332
H,0,0.,-0.871293467,-2.172430416
H,0,0.,-0.871293467,2.172430416
--link1--
%mem=10000000
# mp2(full)/6-31g*
C6H12. Cyclohexane (chair). D3d symmetry. MP2(full)/6-31G* Geom.
Optimized Energy = -235.021609. (HF= -234.207157).
0,1
X
C,1,xc
C,1,xc,2,120.
C,1,xc,2,120.,3,180.,0
X,1,xx,2,90.,3,90.,0
C,5,xc,1,90.,2,60.,0
C,5,xc,6,120.,1,90.,0
C,5,xc,6,120.,7,180.,0
H,2,cha,1,xcha,3,90.,0
H,2,chb,1,xchb,3,-90.,0
H,3,cha,1,xcha,4,90.,0
H,3,chb,1,xchb,4,-90.,0
H,4,cha,1,xcha,2,90.,0
H,4,chb,1,xchb,2,-90.,0
H,6,cha,5,xcha,7,-90.,0
H,6,chb,5,xchb,7,90.,0
H,7,cha,5,xcha,8,-90.,0
H,7,chb,5,xchb,8,90.,0
H,8,cha,5,xcha,6,-90.,0
H,8,chb,5,xchb,6,90.,0
xc=1.45493687
cha=1.09846997
chb=1.09639665
xchb=160.59282058
xcha=92.7572035
xx=0.46571786
--link1--
%mem=10000000
# mp2(full)/6-31g*
n-hexane c6h14 mp2(full)/6-31g* = -236.1861154
0 1
x1
x2 x1 1.0
c1 x1 rc1 x2 90.0
c2 x1 rc1 x2 90.0 c1 180.0
c3 c1 rc3 x1 ac3 x2 -90.0
c4 c2 rc3 x1 ac3 x2 -90.0
c5 c3 rc5 c1 ac5 c2 180.0
c6 c4 rc5 c2 ac5 c1 180.0
h1 c1 rh1 c2 ah1 c3 th1
h2 c1 rh1 c2 ah1 c3 -th1
h3 c2 rh1 c1 ah1 c4 th1
h4 c2 rh1 c1 ah1 c4 -th1
h5 c3 rh5 c1 ah5 c2 th5
h6 c3 rh5 c1 ah5 c2 -th5
h7 c4 rh5 c2 ah5 c1 th5
h8 c4 rh5 c2 ah5 c1 -th5
h9 c5 rh9 c3 ah9 c1 th9
h10 c5 rh9 c3 ah9 c1 -th9
h11 c6 rh9 c4 ah9 c2 th9
h12 c6 rh9 c4 ah9 c2 -th9
h13 c5 rh13 c3 ah13 c1 180.0
h14 c6 rh13 c4 ah13 c2 180.0
 rc1=0.7625683
 rc3=1.5252857
 ac3=113.31785242
 rc5=1.52475926
 ac5=112.81135352
 rh1=1.09826073
 ah1=109.30260423
 th1=122.06104495
 rh5=1.09692932
 ah5=109.14040909
 th5=57.8771669
 rh9=1.09411959
 ah9=110.84841458
 th9=59.79302535
 rh13=1.09368162
 ah13=111.53055687
--link1--
%mem=10000000
# mp2(full)/6-31g*
3-methyl pentane C6H14 mp2(full)/6-31g* = -236.1866009
0 1
c1
x1 c1 1.0
x2 c1 1.0 x1 90.0
x3 c1 1.0 x2 90.0 x1 -90.0
c2 c1 rc2 x3 90.0 x1 tc2
c3 c1 rc2 x3 90.0 x1 -tc2
c4 c2 rc4 c1 ac4 c3 tc4
c5 c3 rc4 c1 ac4 c2 -tc4
c6 c1 rc6 x2 90.0 x1 tc6
h1 c1 rh1 x2 90.0 x1 th1
h2 c2 rh2 c1 ah2 c4 th2
h3 c3 rh2 c1 ah2 c5 -th2
h4 c2 rh4 c1 ah4 c4 th4
h5 c3 rh4 c1 ah4 c5 -th4
h6 c4 rh6 c2 ah6 c1 th6
h7 c5 rh6 c3 ah6 c1 -th6
h8 c4 rh8 c2 ah8 h6 th8
h9 c5 rh8 c3 ah8 h7 -th8
h10 c4 rh10 c2 ah10 h6 th10
h11 c5 rh10 c3 ah10 h7 -th10
h12 c6 rh12 c1 ah12 h1 180.0
h13 c6 rh13 c1 ah13 h12 th13
h14 c6 rh13 c1 ah13 h12 -th13
 rc2=1.53167304
 tc2=125.0574727
 rc4=1.5259914
 ac4=114.76840406
 tc4=173.03095645
 rc6=1.52672537
 tc6=-50.00063083
 rh1=1.10115732
 th1=58.20451184
 rh2=1.09721112
 ah2=108.40390463
 th2=-121.83842886
 rh4=1.09841189
 ah4=108.6685992
 th4=123.14163093
 rh6=1.09378731
 ah6=110.79180899
 th6=185.51599879
 rh8=1.09456153
 ah8=110.75729333
 th8=119.52561983
 rh10=1.09232469
 ah10=111.99215957
 th10=-119.95663153
 rh12=1.09617287
 ah12=110.15182269
 rh13=1.09265726
 ah13=111.70760477
 th13=119.94722364
--link1--
%mem=10000000
# mp2(full)/6-31g*
 neutralIP C6H5-CH3 (Toluene. Cs)  mp2(full)/6-31G*
 (Plane of ring is perpendicular to symmetry plane).
MP2(full)/6-31G* Geom. Optimized Energy = -270.662873. (HF = -269.738956).
0,1
C           -.009688     .912760     .000000
C           -.006861     .195983    1.201550
C           -.006861     .195983   -1.201550
C           -.006861   -1.198328    1.204953
C           -.006861   -1.198328   -1.204953
C           -.004765   -1.900643     .000000
C            .029546    2.417694     .000000
H           1.060813    2.786438     .000000
H           -.467164    2.824939    -.884877
H           -.467164    2.824939     .884877
H           -.009740   -1.736697    2.149654
H           -.009740   -1.736697   -2.149654
H           -.007487   -2.987617     .000000
H           -.012712     .736985    2.146302
H           -.012712     .736985   -2.146302
--link1--
%mem=10000000
# mp2(full)/6-31g*
n-heptane c7h16 mp2(full)/6-31g* = -275.3567021
0 1
c1
x1 c1 1.0
x2 c1 1.0 x1 90.0
x3 c1 1.0 x2 90.0 x1 -90.0
c2 c1 rc2 x3 90.0 x1 tc2
c3 c1 rc2 x3 90.0 x1 -tc2
c4 c2 rc4 c1 ac4 c3 180.0
c5 c3 rc4 c1 ac4 c2 180.0
c6 c4 rc6 c2 ac6 c1 180.0
c7 c5 rc6 c3 ac6 c1 180.0
h1 c1 rh1 x2 90.0 x1 th1
h2 c1 rh1 x2 90.0 x1 -th1
h3 c2 rh3 c1 ah3 c3 th3
h4 c2 rh3 c1 ah3 c3 -th3
h5 c3 rh3 c1 ah3 c2 th3
h6 c3 rh3 c1 ah3 c2 -th3
h7 c4 rh7 c2 ah7 c1 th7
h8 c4 rh7 c2 ah7 c1 -th7
h9 c5 rh7 c3 ah7 c1 th7
h10 c5 rh7 c3 ah7 c1 -th7
h11 c6 rh11 c4 ah11 c2 th11
h12 c6 rh11 c4 ah11 c2 -th11
h13 c7 rh11 c5 ah11 c3 th11
h14 c7 rh11 c5 ah11 c3 -th11
h15 c6 rh15 c4 ah15 c2 180.0
h16 c7 rh15 c5 ah15 c3 180.0
 rc2=1.52534865
 tc2=123.3752148
 rc4=1.52529133
 ac4=113.31484965
 rc6=1.52477086
 ac6=112.80780068
 rh1=1.09819564
 th1=53.12638531
 rh3=1.09825027
 ah3=109.29888909
 th3=57.93713361
 rh7=1.0969362
 ah7=109.14104997
 th7=57.87852742
 rh11=1.09411954
 ah11=110.84770594
 th11=59.79284985
 rh15=1.09368656
 ah15=111.53062138
--link1--
%mem=10000000
# mp2(full)/6-31g*
cyclooctatetraene C8H8 mp2(full)/6-31g* = -308.566092
0 1
x1
x2 x1 1.0
x3 x1 rx3 x2 90.0
x4 x1 rx3 x2 90.0 x3 180.0
x5 x1 rx5 x2 ax5 x4 90.0
x6 x1 rx5 x2 ax5 x4 -90.0
c1 x3 rc1 x1 90.0 x2 90.0
c2 x3 rc1 x1 90.0 c1 180.0
c3 x4 rc1 x1 90.0 x2 90.0
c4 x4 rc1 x1 90.0 c3 180.0
c5 x5 rc5 x1 90.0 x2 90.0
c6 x5 rc5 x1 90.0 c5 180.0
c7 x6 rc5 x1 90.0 x2 90.0
c8 x6 rc5 x1 90.0 c7 180.0
h1 c1 rh1 x3 ah1 x1 th1
h2 c2 rh1 x3 ah1 x1 -th1
h3 c3 rh1 x4 ah1 x1 th1
h4 c4 rh1 x4 ah1 x1 -th1
h5 c5 rh5 x5 ah5 x1 th5
h6 c6 rh5 x5 ah5 x1 -th5
h7 c7 rh5 x6 ah5 x1 th5
h8 c8 rh5 x6 ah5 x1 -th5
 rx3=1.53372884
 rx5=1.73996384
 ax5=118.14513039
 rc1=0.67300542
 rc5=0.67301255
 rh1=1.09077635
 ah1=117.95234804
 th1=219.03318625
 rh5=1.09075981
 ah5=117.96188965
 th5=169.17573815
--link1--
%mem=10000000
# mp2(full)/6-31g*
n-octane mp2(full)/6-31g* = -314.5272915
0 1
x1
x2 x1 1.0
c1 x1 rc1 x2 90.0
c2 x1 rc1 x2 90.0 c1 180.0
c3 c1 rc3 x1 ac3 x2 -90.0
c4 c2 rc3 x1 ac3 x2 -90.0
c5 c3 rc5 c1 ac5 c2 180.0
c6 c4 rc5 c2 ac5 c1 180.0
c7 c5 rc7 c3 ac7 c1 180.0
c8 c6 rc7 c4 ac7 c2 180.0
h1 c1 rh1 c2 ah1 c3 th1
h2 c1 rh1 c2 ah1 c3 -th1
h3 c2 rh1 c1 ah1 c4 th1
h4 c2 rh1 c1 ah1 c4 -th1
h5 c3 rh5 c1 ah5 c2 th5
h6 c3 rh5 c1 ah5 c2 -th5
h7 c4 rh5 c2 ah5 c1 th5
h8 c4 rh5 c2 ah5 c1 -th5
h9 c5 rh9 c3 ah9 c1 th9
h10 c5 rh9 c3 ah9 c1 -th9
h11 c6 rh9 c4 ah9 c2 th9
h12 c6 rh9 c4 ah9 c2 -th9
h13 c7 rh13 c5 ah13 c3 th13
h14 c7 rh13 c5 ah13 c3 -th13
h15 c8 rh13 c6 ah13 c4 th13
h16 c8 rh13 c6 ah13 c4 -th13
h17 c7 rh17 c5 ah17 c3 180.0
h18 c8 rh17 c6 ah17 c4 180.0
 rc1=0.76278409
 rc3=1.52535208
 ac3=113.24594742
 rc5=1.52529854
 ac5=113.31188633
 rc7=1.5247731
 ac7=112.80843288
 rh1=1.0981806
 ah1=109.2713683
 th1=122.06471974
 rh5=1.09825905
 ah5=109.29961765
 th5=57.93834585
 rh9=1.09693795
 ah9=109.14053401
 th9=57.87822817
 rh13=1.09412089
 ah13=110.84721193
 th13=59.79242973
 rh17=1.09369201
 ah17=111.53154441
--link1--
%mem=10000000
# mp2(full)/6-31g*
Naphthalene. C10H8. mp2(full)/6-31G* =
0 1
C,0,0.,0.,0.7154678677
C,0,0.,0.,-0.7154678677
C,0,0.,1.2401192068,1.4019510264
C,0,0.,-1.2401192068,1.4019510264
C,0,0.,1.2401192068,-1.4019510264
C,0,0.,-1.2401192068,-1.4019510264
C,0,0.,-2.4297005635,0.7065024619
C,0,0.,2.4297005635,0.7065024619
H,0,0.,1.2388471061,2.4907879883
H,0,0.,-1.2388471061,2.4907879883
C,0,0.,-2.4297005635,-0.7065024619
C,0,0.,2.4297005635,-0.7065024619
H,0,0.,1.2388471061,-2.4907879883
H,0,0.,-1.2388471061,-2.4907879883
H,0,0.,-3.3743315665,1.2449560719
H,0,0.,3.3743315665,1.2449560719
H,0,0.,-3.3743315665,-1.2449560719
H,0,0.,3.3743315665,-1.2449560719
--link1--
%mem=10000000
# mp2(full)/6-31g*
azulene C10H8 mp2(full)/6-31g* = -384.6068316
0 1
c1
c2 c1 rc2
c3 c1 rc3 c2 ac3
c4 c2 rc4 c1 ac4 c3 0.0
c5 c3 rc5 c1 ac5 c2 0.0
c6 c4 rc6 c5 ac6 c3 180.0
c7 c5 rc7 c4 ac7 c2 180.0
c8 c6 rc8 c4 ac8 c5 0.0
c9 c7 rc9 c5 ac9 c4 0.0
c10 c8 rc10 c6 ac10 c4 0.0
h1 c1 rh1 c2 ah1 c4 180.0
h2 c2 rh2 c4 ah2 c5 180.0
h3 c3 rh3 c5 ah3 c4 180.0
h4 c6 rh4 c4 ah4 c5 180.0
h5 c7 rh5 c5 ah5 c4 180.0
h6 c8 rh6 c6 ah6 c4 180.0
h7 c9 rh7 c7 ah7 c5 180.0
h8 c10 rh8 c8 ah8 c6 180.0
 rc2=1.40286387
 rc3=1.40285768
 ac3=110.0552352
 rc4=1.40280573
 ac4=108.44785569
 rc5=1.40275135
 ac5=108.45356066
 rc6=1.38973489
 ac6=127.5052242
 rc7=1.38973606
 ac7=127.48447679
 rc8=1.3971916
 ac8=128.75540196
 rc9=1.39723847
 ac9=128.74881418
 rc10=1.39711913
 ac10=128.92226858
 rh1=1.08649035
 ah1=124.97491947
 rh2=1.08508274
 ah2=125.21189452
 rh3=1.08509366
 ah3=125.20649184
 rh4=1.09179948
 ah4=115.39680411
 rh5=1.09177984
 ah5=115.41724944
 rh6=1.08870307
 ah6=115.54331679
 rh7=1.08872308
 ah7=115.52678574
 rh8=1.08978749
 ah8=115.17662064
--link1--
%mem=10000000
# mp2(full)/6-31g*
CH3-C(=O)-OCH3. trans C-C-O-C, Z-Methyl Acetate. MP2(full)/6-31G* Geom.
Optimized Energy = -267.593234. (HF = -266.833188).
0,1
C
O,1,O2C1
O,1,O3C1,2,O3C1O2
C,1,C4C1,2,C4C1O2,3,180.,0
C,3,C5O3,1,C5O3C1,2,0.,0
H,4,H6C4,1,H6C4C1,2,0.,0
H,4,H7C4,1,H7C4C1,6,DIH1,0
H,4,H7C4,1,H7C4C1,6,-DIH1,0
H,5,H9C5,3,H9C5O3,1,180.,0
H,5,H10C5,3,H10C5O3,9,DIH2,0
H,5,H10C5,3,H10C5O3,9,-DIH2,0
O2C1=1.21816829
O3C1=1.35621759
C4C1=1.50272741
C5O3=1.43958101
H6C4=1.08887046
H7C4=1.09215616
H9C5=1.08800287
H10C5=1.09077068
O3C1O2=123.44181891
C4C1O2=126.05267701
C5O3C1=114.00547006
H6C4C1=109.2491435
H7C4C1=109.84221462
H9C5O3=105.13508396
H10C5O3=110.45564069
DIH1=120.87197523
DIH2=119.59162278
--link1--
%mem=10000000
# mp2(full)/6-31g*
t-butanol. (CH3)3C-OH. Cs symm. MP2(full)/6-31G* Geom.
Optimized Energy = -232.884749 (HF = -232.151810).
0,1
C
O,1,r1
C,1,r2,2,tha1
C,1,r3,2,tha2,3,dih1,0
C,1,r3,2,tha2,3,-dih1,0
H,2,r4,1,tha3,3,180.,0
H,3,r5,1,tha4,2,180.,0
H,3,r6,1,tha5,2,dih2,0
H,3,r6,1,tha5,2,-dih2,0
H,4,r7,1,tha6,2,dih3,0
H,4,r8,1,tha7,2,dih4,0
H,4,r9,1,tha8,2,-dih5,0
H,5,r7,1,tha6,2,-dih3,0
H,5,r8,1,tha7,2,-dih4,0
H,5,r9,1,tha8,2,dih5,0
r1=1.43794831
r2=1.51839497
r3=1.52398959
r4=0.97380484
r5=1.09355403
r6=1.09283543
r7=1.09418661
r8=1.09600841
r9=1.09289479
tha1=104.48471853
tha2=109.53797837
tha3=106.91735403
tha4=110.79262586
tha5=109.89080243
tha6=111.33541169
tha7=110.5090604
tha8=109.83535879
dih1=118.97786749
dih2=59.58556447
dih3=182.81214819
dih4=62.96930008
dih5=56.51423298
--link1--
%mem=10000000
# mp2(full)/6-31g*
neutralIP: C6H5-NH2 (Aniline, Cs) mp2(full)/6-31G* geom
Optimized Energy = -286.683433. (HF = -285.729179).
0,1
C           -.006731     .934766     .000000
C            .006654     .221924    1.205747
C            .006654     .221924   -1.205747
C            .006654   -1.170616    1.202473
C            .006654   -1.170616   -1.202473
C            .010503   -1.877232     .000000
N            .064161    2.337919     .000000
H           -.340044    2.758633    -.830402
H           -.340044    2.758633     .830402
H            .010543   -1.705214    2.149344
H            .010543   -1.705214   -2.149344
H            .009977   -2.963545     .000000
H            .008788     .765189    2.149139
H            .008788     .765189   -2.149139
--link1--
%mem=10000000
# mp2(full)/6-31g*
neutralIP: C6H5-OH (Phenol, Planar Cs) mp22(full)/6-31G* geom
Optimized Energy = -306.523449. (HF = -305.555880).
0,1
C            .000000     .937146     .000000
C          -1.205853     .234638     .000000
C          -1.192040   -1.160372     .000000
C            .016134   -1.854562     .000000
C           1.217058   -1.141800     .000000
C           1.215222     .249837     .000000
O            .062735    2.309303     .000000
H           -.845703    2.658414     .000000
H          -2.152618     .773041     .000000
H          -2.134427   -1.702203     .000000
H            .023244   -2.940753     .000000
H           2.165461   -1.673046     .000000
H           2.139030     .820810     .000000
--link1--
%mem=10000000
# mp2(full)/6-31g*
C4H6O divinyl ether H2C=CH-O-CH=CH2 mp2(full)/6-31g* = -230.4619039
0 1
o1
c1 o1 rc1
c2 o1 rc1 c1 ac2
c3 c1 rc3 o1 ac3 c2 180.0
c4 c2 rc3 o1 ac3 c1 180.0
h1 c1 rh1 o1 ah1 c2 0.0
h2 c2 rh1 o1 ah1 c1 0.0
h3 c3 rh3 c1 ah3 o1 180.0
h4 c4 rh3 c2 ah3 o1 180.0
h5 c3 rh5 c1 ah5 h3 180.0
h6 c4 rh5 c2 ah5 h4 180.0
 rc1=1.37286058
 ac2=117.27963319
 rc3=1.33264536
 ac3=121.20428655
 rh1=1.08872564
 ah1=115.54215419
 rh3=1.08145044
 ah3=119.67224106
 rh5=1.082714
 ah5=121.36949105
--link1--
%mem=10000000
# mp2(full)/6-31g*
tetrahydrofuran C4H8O C2 symmetry mp2(full)/6-31g* = -231.6922864
0 1
o1
x1 o1 1.0
x2 o1 rx2 x1 90.0
c1 o1 rc1 x1 90.0 x2 tc1
c2 o1 rc1 x1 90.0 x2 -tc1
c3 x2 rc3 o1 90.0 x1 tc3
c4 x2 rc3 o1 90.0 c3 180.0
h1 c1 rh1 o1 ah1 c3 th1
h2 c1 rh2 o1 ah2 h1 th2
h3 c2 rh1 o1 ah1 c4 th1
h4 c2 rh2 o1 ah2 h3 th2
h5 c3 rh5 c1 ah5 c4 th5
h6 c3 rh6 c1 ah6 h5 th6
h7 c4 rh5 c2 ah5 c3 th5
h8 c4 rh6 c2 ah6 h7 th6
 rx2=2.23930528
 rc1=1.43547384
 tc1=54.62428496
 rc3=0.76291928
 tc3=64.62829722
 rh1=1.0941762
 ah1=108.34905598
 th1=122.41660455
 rh2=1.09868001
 ah2=109.30549265
 th2=117.865835
 rh5=1.09469452
 ah5=110.39997779
 th5=116.64104376
 rh6=1.09324091
 ah6=112.84029174
 th6=121.44463919
--link1--
%mem=10000000
# mp2(full)/6-31g*
cyclopentanone C5H8O C2 symmetry mp2(full)/6-31g* = -269.7101119
0 1
c1
x1 c1 1.0
x2 c1 rx2 x1 90.0
o1 c1 ro1 x1 90.0 x2 180.0
c2 c1 rc2 x1 90.0 o1 tc2
c3 c1 rc2 x1 90.0 o1 -tc2
c4 x2 rc4 c1 90.0 x1 tc4
c5 x2 rc4 c1 90.0 c4 180.0
h1 c2 rh1 c1 ah1 c5 th1
h2 c3 rh1 c1 ah1 c4 th1
h3 c2 rh3 c1 ah3 c5 th3
h4 c3 rh3 c1 ah3 c4 th3
h5 c4 rh5 c5 ah5 c3 th5
h6 c5 rh5 c4 ah5 c2 th5
h7 c4 rh7 c5 ah7 c3 th7
h8 c5 rh7 c4 ah7 c2 th7
 rx2=2.28615944
 ro1=1.22160673
 rc2=1.52499063
 tc2=125.71868373
 rc4=0.76862991
 tc4=65.78729288
 rh1=1.09805284
 ah1=107.59147196
 th1=-117.93057964
 rh3=1.09310167
 ah3=110.7848788
 th3=125.10217956
 rh5=1.09604455
 ah5=109.6125105
 th5=-117.40910294
 rh7=1.09325398
 ah7=112.82547813
 th7=122.90519924
--link1--
%mem=10000000
# mp2(full)/6-31g*
benzoquinone C6H4O2 mp2(full)/6-31g* = -380.3612844
0 1
c1
c2 c1 rc2
x1 c1 1.0 c2 90.0
x2 c2 1.0 c1 90.0 x1 0.0
o1 c1 ro1 x1 90.0 c2 180.0
o2 c2 ro1 x2 90.0 c1 180.0
c3 c1 rc3 x1 90.0 o1 tc3
c4 c1 rc3 x1 90.0 o1 -tc3
c5 c2 rc3 x2 90.0 o2 tc3
c6 c2 rc3 x2 90.0 o2 -tc3
h1 c3 rh1 c1 ah1 o1 0.0
h2 c4 rh1 c1 ah1 o1 0.0
h3 c5 rh1 c2 ah1 o2 0.0
h4 c6 rh1 c2 ah1 o2 0.0
 rc2=2.87962158
 ro1=1.23647021
 rc3=1.47876006
 tc3=121.19779269
 rh1=1.08670836
 ah1=116.27831026
--link1--
%mem=10000000
# mp2(full)/6-31g*
pyrimidine C4H4N2 mp2(full)/6-31g* = -263.5362862
0 1
c1
x1 c1 1.0
x2 c1 1.0 x1 90.0
c2 c1 rc2 x1 90.0 x2 180.0
x3 c2 1.0 c1 90.0 x1 0.0
n1 c1 rn1 x1 90.0 x2 tn1
n2 c1 rn1 x1 90.0 x2 -tn1
c3 n1 rc3 c1 ac3 n2 0.0
c4 n2 rc3 c1 ac3 n1 0.0
h1 c1 rh1 x1 90.0 x2 0.0
h2 c2 rh2 x3 90.0 c1 180.0
h3 c3 rh3 n1 ah3 c1 180.0
h4 c4 rh3 n2 ah3 c1 180.0
 rc2=2.66510328
 rn1=1.34096189
 tn1=116.32310204
 rc3=1.342558
 ac3=115.61646778
 rh1=1.08748284
 rh2=1.08512871
 rh3=1.08818567
 ah3=116.29239186
--link1--
%mem=10000000
# mp2(full)/6-31g*
dimethyl sulfone (CH3)2SO2 C2H6O2S
0 1
s1
x1 s1 1.0
x2 s1 1.0 x1 90.0
x3 s1 1.0 x2 90.0 x1 90.0
o1 s1 ro1 x2 90.0 x3 to1
o2 s1 ro1 x2 90.0 x3 -to1
c1 s1 rc1 x1 90.0 x3 tc1
c2 s1 rc1 x1 90.0 x3 -tc1
h1 c1 rh1 s1 ah1 c2 180.0
h2 c2 rh1 s1 ah1 c1 180.0
h3 c1 rh3 s1 ah3 h1 th3
h4 c1 rh3 s1 ah3 h1 -th3
h5 c2 rh3 s1 ah3 h2 -th3
h6 c2 rh3 s1 ah3 h2 th3
 ro1=1.46773793
 to1=60.50565041
 rc1=1.78253379
 tc1=128.19438225
 rh1=1.0914192
 ah1=106.17903972
 rh3=1.09057463
 ah3=109.74950217
 th3=118.65948748
--link1--
%mem=10000000
# mp2(full)/6-31g*
Chlorobenzene C6H6Cl
0 1
c1
c2 c1 rc2
x1 c1 1.0 c2 90.0
x2 c2 1.0 c1 90.0 x1 0.0
cl1 c1 rcl1 x1 90.0 c2 180.0
c3 c1 rc3 x1 90.0 cl1 tc3
c4 c1 rc3 x1 90.0 cl1 -tc3
h1 c2 rh1 x2 90.0 c1 180.0
c5 c2 rc5 x2 90.0 h1 tc5
c6 c2 rc5 x2 90.0 h1 -tc5
h2 c3 rh2 c1 ah2 cl1 0.0
h3 c4 rh2 c1 ah2 cl1 0.0
h4 c5 rh4 c2 ah4 h1 0.0
h5 c6 rh4 c2 ah4 h1 0.0
 rc2=2.778257
 rcl1=1.74021852
 rc3=1.39332603
 tc3=119.39319135
 rh1=1.08645758
 rc5=1.39481559
 tc5=120.13428485
 rh2=1.08590299
 ah2=119.91475086
 rh4=1.0868144
 ah4=120.18073342
--link1--
%mem=10000000
# mp2(full)/6-31g*
N==C-CH2-CH2-C==N. C2h symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -263.533832 (HF = -262.679521).
0 1
C,0,0.1735665357,0.,1.8696460109
N,0,-0.2006879207,0.,2.9879986414
C,0,0.6073796222,0.,0.4726502275
H,0,1.2285556579,-0.8814486181,0.2880843631
H,0,1.2285556579,0.8814486181,0.2880843631
C,0,-0.6073796222,0.,-0.4726502275
H,0,-1.2285556579,-0.8814486181,-0.2880843631
C,0,-0.1735665357,0.,-1.8696460109
H,0,-1.2285556579,0.8814486181,-0.2880843631
N,0,0.2006879207,0.,-2.9879986414
--link1--
%mem=10000000
# mp2(full)/6-31g*
C4H4N2. 1,4-dipyridine. D2h symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -263.530423 (HF = -262.679620).
0 1
H,0,-2.0673377942,0.,-1.2573828129
N,0,0.,0.,1.4153731976
N,0,0.,0.,-1.4153731976
C,0,-1.1347904706,0.,0.6972126932
C,0,1.1347904706,0.,0.6972126932
C,0,1.1347904706,0.,-0.6972126932
C,0,-1.1347904706,0.,-0.6972126932
H,0,-2.0673377942,0.,1.2573828129
H,0,2.0673377942,0.,1.2573828129
H,0,2.0673377942,0.,-1.2573828129
--link1--
%mem=10000000
# mp2(full)/6-31g*
CH3-C(=O)-C==CH. Cs symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -229.287721 (HF = -228.583778).
0 1
H,0,1.6096611954,-0.8819409068,1.1316041459
C,0,0.9947710279,0.,1.3369958081
H,0,0.6734562497,0.,2.3794921321
C,0,-0.2175566258,0.,0.4444863301
H,0,1.6096611954,0.8819409068,1.1316041459
O,0,-1.3685072602,0.,0.8729343727
C,0,0.0482045008,0.,-0.9895202201
C,0,0.2738691253,0.,-2.1895095365
H,0,0.4595512717,0.,-3.2408896954
--link1--
%mem=10000000
# mp2(full)/6-31g*
CH3-CH=CH-CHO. Cs symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -230.506139. (HF = -229.800715).
0 1
H,0,0.1198249335,-0.8798231072,2.9847525549
C,0,-0.2088795415,0.,2.421946669
H,0,-1.3004864413,0.,2.3853040014
C,0,0.3800849025,0.,1.0503626212
H,0,0.1198249335,0.8798231072,2.9847525549
C,0,-0.3217844961,0.,-0.0950915364
H,0,1.4698191237,0.,0.9869701747
H,0,-1.4094734198,0.,-0.1066121544
C,0,0.3609723933,0.,-1.3926888146
O,0,-0.2165904923,0.,-2.475245606
H,0,1.4708552593,0.,-1.3403759185
--link1--
%mem=10000000
# mp2(full)/6-31g*
Acetic anhydride. CH3-C(=O)-O-C(=O)-CH3. C2v -> C2 symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -380.646344 (HF = -379.576859).
0 1
O,0,0.,0.,0.6197448335
C,0,-0.0038653134,1.2083864137,-0.0874773955
O,0,0.4534880285,1.3342892088,-1.1968152286
C,0,-0.5982065988,2.2809079542,0.7748078554
C,0,0.0038653134,-1.2083864137,-0.0874773955
O,0,-0.4534880285,-1.3342892088,-1.1968152286
C,0,0.5982065988,-2.2809079542,0.7748078554
H,0,0.5098457331,-3.2407632282,0.268220594
H,0,0.0848622178,-2.3109926025,1.7381485834
H,0,1.6495326343,-2.0521385912,0.9651905584
H,0,-0.5098457331,3.2407632282,0.268220594
H,0,-0.0848622178,2.3109926025,1.7381485834
H,0,-1.6495326343,2.0521385912,0.9651905584
--link1--
%mem=10000000
# mp2(full)/6-31g*
2,5-Dihydrothiophene. C4H6S. C2v symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -553.117864 (HF = -552.454770).
0 1
S,0,0.620148567,0.9140649331,0.5727125556
C,0,-0.7229825735,0.9140542722,-0.6676806484
C,0,0.7267955711,-0.9084341232,0.6712019846
C,0,-1.0253338613,-0.5269577127,-0.946904673
C,0,-0.3044852837,-1.4331226817,-0.2811947883
H,0,-1.5988809416,1.4384466197,-0.2723516988
H,0,1.7329259685,-1.2408716109,0.3961434384
H,0,-0.3984549626,1.4384466197,-1.5722052525
H,0,0.5324999895,-1.2408716109,1.6959969921
H,0,-1.8004169806,-0.7878737369,-1.6627006253
H,0,-0.4340132602,-2.5055537372,-0.4008149928
--link1--
%mem=10000000
# mp2(full)/6-31g*
(CH3)2CH-CN. Cs symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -210.694646. (HF = -209.992444).
0 1
H,0,-0.263475424,2.1668162569,0.5515715052
C,0,0.1447847697,1.2684352761,1.0198544837
H,0,1.233934666,1.2987326578,0.9339058437
C,0,-0.406065477,0.,0.3629450768
H,0,-0.1197101032,1.2775758541,2.0806611751
C,0,-0.1026912186,0.,-1.0731734613
H,0,-1.4988137071,0.,0.4580711743
C,0,0.1447847697,-1.2684352761,1.0198544837
H,0,1.233934666,-1.2987326578,0.9339058437
H,0,-0.263475424,-2.1668162569,0.5515715052
H,0,-0.1197101032,-1.2775758541,2.0806611751
N,0,0.1589197667,0.,-2.2238902458
--link1--
%mem=10000000
# mp2(full)/6-31g*
CH3-CO-CH2-CH3. Methyl ethyl ketone. Cs symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -231.712656. (HF = -230.995542).
0 1
H,0,-0.6936479882,-0.8797163451,2.0613900382
C,0,-0.0502242014,0.,2.0020373904
H,0,-0.6936479882,0.8797163451,2.0613900382
C,0,0.7403110857,0.,0.704157698
H,0,0.6218199661,0.,2.8638781243
C,0,-0.1423540259,0.,-0.5284447839
H,0,1.4043140083,-0.8726866311,0.6435904683
H,0,-0.1781637232,0.,-2.6672323916
H,0,1.2046458169,-0.881342238,-1.9580913598
H,0,1.2046458169,0.881342238,-1.9580913598
H,0,1.4043140083,0.8726866311,0.6435904683
O,0,-1.3665064549,0.,-0.4447102099
C,0,0.5618957621,0.,-1.8665406957
--link1--
%mem=10000000
# mp2(full)/6-31g*
(CH3)2CH-CHO. Cs symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -231.701956. (HF = -230.983012).
0 1
H,0,-0.4736041683,0.422176237,2.165983149
C,0,-1.0768876674,0.2944890986,1.2629955272
H,0,-1.5547544588,-0.6898399061,1.3061979422
C,0,-0.2245850345,0.4282236906,0.
H,0,-1.8667472785,1.0506332046,1.2698865209
C,0,0.8342665509,-0.6427603064,0.
H,0,0.2990791741,1.3898045428,0.
C,0,-1.0768876674,0.2944890986,-1.2629955272
H,0,-1.5547544588,-0.6898399061,-1.3061979422
H,0,-0.4736041683,0.422176237,-2.165983149
H,0,-1.8667472785,1.0506332046,-1.2698865209
O,0,2.0398440973,-0.4399497633,0.
H,0,0.4369427692,-1.6827949952,0.
--link1--
%mem=10000000
# mp2(full)/6-31g*
C4H8O2. cyc-CH2-CH2-O-CH2-CH2-O (para). C2h symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -306.718289 (HF = -305.822521).
0 1
H,0,-1.2590448958,-2.0234592204,0.2376590823
H,0,-1.2590448958,2.0234592204,0.2376590823
C,0,0.7330620423,-1.1657554003,0.1908946857
C,0,0.7330620423,1.1657554003,0.1908946857
H,0,1.2590448958,2.0234592204,-0.2376590823
C,0,-0.7330620423,1.1657554003,-0.1908946857
C,0,-0.7330620423,-1.1657554003,-0.1908946857
H,0,0.8268088252,-1.1972129173,1.2868697875
H,0,0.8268088252,1.1972129173,1.2868697875
O,0,1.3743679874,0.,-0.3228882867
H,0,-0.8268088252,1.1972129173,-1.2868697875
H,0,-0.8268088252,-1.1972129173,-1.2868697875
O,0,-1.3743679874,0.,0.3228882867
H,0,1.2590448958,-2.0234592204,-0.2376590823
--link1--
%mem=10000000
# mp2(full)/6-31g*
Tetrahydrothiophene. C4H8S. C2 symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -554.318739. (HF = -553.643529).
0,1
H,0,1.0022298244,1.7872852429,0.006505071
S,0,0.,0.,1.3041323362
C,0,-0.0080486407,-1.3351438003,0.0539444241
C,0,0.3500180552,-0.6769255615,-1.2749884062
C,0,-0.3500180552,0.6769255615,-1.2749884062
C,0,0.0080486407,1.3351438003,0.0539444241
H,0,-0.7093314723,2.1062495881,0.342902506
H,0,-1.0022298244,-1.7872852429,0.006505071
H,0,0.7093314723,-2.1062495881,0.342902506
H,0,1.4337922298,-0.5293290454,-1.3361288072
H,0,0.04666316,-1.303551098,-2.1200735667
H,0,-1.4337922298,0.5293290454,-1.3361288072
H,0,-0.04666316,1.303551098,-2.1200735667
--link1--
%mem=10000000
# mp2(full)/6-31g*
t-Butyl chloride. (CH3)3C-Cl. C3v symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -616.896759 (HF = -616.205228).
0,1
Cl,0,0.,0.,1.4671064415
C,0,0.,0.,-0.3467921843
C,0,0.,1.4494279131,-0.8059895623
C,0,1.2552413937,-0.7247139565,-0.8059895623
C,0,-1.2552413937,-0.7247139565,-0.8059895623
H,0,0.,1.4832672629,-1.9000373566
H,0,1.2845471303,-0.7416336315,-1.9000373566
H,0,-1.2845471303,-0.7416336315,-1.9000373566
H,0,0.8864771935,1.9731781811,-0.4420220346
H,0,-0.8864771935,1.9731781811,-0.4420220346
H,0,1.2655838343,-1.75430086,-0.4420220346
H,0,2.1520610278,-0.2188773211,-0.4420220346
H,0,-2.1520610278,-0.2188773211,-0.4420220346
H,0,-1.2655838343,-1.75430086,-0.4420220346
--link1--
%mem=10000000
# mp2(full)/6-31g*
n-Butyl chloride. CH3-CH2-CH2-CH2-Cl. Cs symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -616.884993. (HF = -616.200676).
0,1
H,0,-1.1252867068,0.8772323533,2.9615585352
C,0,-0.4852216163,0.,2.9696875384
H,0,0.0659733699,0.,3.9044521979
C,0,0.4644293543,0.,1.7723856059
H,0,-1.1252867068,-0.8772323533,2.9615585352
H,0,1.1134841854,0.8711055925,1.8271446938
C,0,-0.2808062808,0.,0.4345984617
H,0,1.1134841854,-0.8711055925,1.8271446938
H,0,-0.923666129,0.8722877492,0.3682215796
H,0,-0.923666129,-0.8722877492,0.3682215796
C,0,0.6843814713,0.,-0.7401314121
H,0,1.3124037589,0.8781939144,-0.7404704479
Cl,0,-0.1833259505,0.,-2.3150942401
H,0,1.3124037589,-0.8781939144,-0.7404704479
--link1--
%mem=10000000
# mp2(full)/6-31g*
Tetrahydropyrrole. C4H8NH. Cs symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -211.850047. (HF = -211.144062).
0 1
H,0,-0.7412635216,-2.0744902604,-0.3240132783
H,0,-2.1397774857,0.,-0.1113009422
C,0,-0.44603443,1.1501364844,0.1810113462
C,0,1.0216518405,0.7738970836,-0.055235568
C,0,1.0216518405,-0.7738970836,-0.055235568
C,0,-0.44603443,-1.1501364844,0.1810113462
N,0,-1.1556447926,0.,-0.3794692435
H,0,-0.6303492204,1.278127175,1.262512507
H,0,-0.7412635216,2.0744902604,-0.3240132783
H,0,1.3569879923,1.1565042407,-1.0219328901
H,0,1.6755658038,1.1956987186,0.7125718157
H,0,1.6755658038,-1.1956987186,0.7125718157
H,0,1.3569879923,-1.1565042407,-1.0219328901
H,0,-0.6303492204,-1.278127175,1.262512507
--link1--
%mem=10000000
# mp2(full)/6-31g*
CH3-CH2-CH(CH3)-NO2. Nitro-s-butane. C1 symm.
MP2(full)/6-31G(d) Geom. Optimized Energy = -361.869668 (HF = -360.765561).
0 1
H,0,0.6629810515,-1.5825217332,-1.6825604529
C,0,0.2421284307,-0.6388738251,-1.3171156674
C,0,0.9990703728,0.5425557497,-1.9126901753
C,0,0.2956764951,-0.6833797336,0.2041620694
H,0,-0.8094120424,-0.6145100786,-1.6211179771
H,0,1.3306341527,-0.7003772742,0.5545208537
C,0,-0.5129769262,-1.8180783037,0.8059065856
N,0,-0.2386672334,0.618681102,0.7181353594
H,0,-0.1030935404,-2.7729524583,0.4671050814
H,0,-1.5544177038,-1.7453299385,0.4883589626
H,0,-0.4725522927,-1.7941872964,1.8979300649
H,0,0.9896549358,0.4919776691,-3.0041979469
H,0,2.0417144924,0.5507186027,-1.5826244765
H,0,0.5441105458,1.4922411374,-1.6204512419
O,0,0.5521640219,1.3865474499,1.2916877937
O,0,-1.4399564219,0.8548063416,0.5076262991
--link1--
%mem=10000000
# mp2(full)/6-31g*
CH3-CH2-O-CH2-CH3. Diethyl ether. C2v symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -232.867426. (HF = -232.143258).
0 1
H,0,3.300677718,0.,-0.1509052381
C,0,2.363802006,0.,0.412948653
H,0,2.3379326774,-0.8858107593,1.0505532281
C,0,1.1770812055,0.,-0.524555379
H,0,2.3379326774,0.8858107593,1.0505532281
H,0,1.1935269835,-0.8868411782,-1.1773896175
H,0,1.1935269835,0.8868411782,-1.1773896175
O,0,0.,0.,0.2685545932
C,0,-1.1770812055,0.,-0.524555379
C,0,-2.363802006,0.,0.412948653
H,0,-1.1935269835,-0.8868411782,-1.1773896175
H,0,-1.1935269835,0.8868411782,-1.1773896175
H,0,-3.300677718,0.,-0.1509052381
H,0,-2.3379326774,0.8858107593,1.0505532281
H,0,-2.3379326774,-0.8858107593,1.0505532281
--link1--
%mem=10000000
# mp2(full)/6-31g*
CH3-CH(OCH3)2. C1 symmetry. More stable conformer.
MP2(full)/6-31G(d) Geom. Optimized Energy = -307.896267 (HF = -306.990943)
0 1
H,0,1.0244006612,-1.8181228312,-0.6161624243
C,0,1.1117821558,-1.4543956087,0.4087895345
C,0,0.3566059657,-0.1541209161,0.5754760979
H,0,0.5221152864,0.2729900225,1.5750296388
H,0,0.7168773691,-2.2054129468,1.0964686045
H,0,2.169971238,-1.2921149256,0.6221560522
O,0,-1.0508540408,-0.2930035053,0.5172045683
O,0,0.8457061497,0.7271026748,-0.4096176682
C,0,-1.5312616156,-0.8677982801,-0.6964647424
C,0,0.3302638239,2.0468222715,-0.2607553741
H,0,-2.602270886,-0.6650750852,-0.7203637593
H,0,0.8312340441,2.6575044409,-1.0118495627
H,0,-1.3750005323,-1.9516132751,-0.7211653063
H,0,-1.0525352733,-0.4115091399,-1.5674475551
H,0,0.5531859003,2.441843307,0.7385769738
H,0,-0.7511366576,2.0756722778,-0.4182109574
--link1--
%mem=10000000
# mp2(full)/6-31g*
(CH3)3C-SH. t-butanethiol. Cs symm.
MP2(full)/6-31G(d) Geom. Optimized Energy = -555.490687. (HF = -554.805329).
0,1
C,0,0.005734474,0.,-0.3411851387
S,0,0.0304000757,0.,1.4950837968
C,0,1.4709425034,0.,-0.769320501
C,0,-0.6938298788,-1.2527487814,-0.8579058064
C,0,-0.6938298788,1.2527487814,-0.8579058064
H,0,-1.3026841294,0.,1.6598749707
H,0,1.530735304,0.,-1.8622964438
H,0,1.9903716021,-0.8877485558,-0.3975547973
H,0,1.9903716021,0.8877485558,-0.3975547973
H,0,-0.6698064074,-1.2670544707,-1.9534882945
H,0,-1.7417874901,-1.2780853448,-0.5433878314
H,0,-0.203055557,-2.1553727784,-0.4860769573
H,0,-0.6698064074,1.2670544707,-1.9534882945
H,0,-1.7417874901,1.2780853448,-0.5433878314
H,0,-0.203055557,2.1553727784,-0.4860769573
--link1--
%mem=10000000
# mp2(full)/6-31g*
CH3-CH2-S-S-CH2-CH3. Diethyl disulfide. C2h -> C2 symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -953.129781 (HF = -952.318181).
0 1
H,0,0.0690392603,3.79932316,1.4581846088
H,0,-1.4694104852,3.0961254387,0.9379102993
H,0,-0.3406010879,3.7458405171,-0.2629130346
C,0,-0.4124542761,3.2000663718,0.6808864595
H,0,1.3236877372,1.9500617928,0.3266484146
H,0,0.1956729325,1.3055727818,1.531108876
C,0,0.2669964147,1.8414422798,0.5809556555
S,0,-0.5497883761,0.8672850582,-0.7226244909
S,0,0.5497883761,-0.8672850582,-0.7226244909
C,0,-0.2669964147,-1.8414422798,0.5809556555
C,0,0.4124542761,-3.2000663718,0.6808864595
H,0,-1.3236877372,-1.9500617928,0.3266484146
H,0,-0.1956729325,-1.3055727818,1.531108876
H,0,-0.0690392603,-3.79932316,1.4581846088
H,0,1.4694104852,-3.0961254387,0.9379102993
H,0,0.3406010879,-3.7458405171,-0.2629130346
--link1--
%mem=10000000
# mp2(full)/6-31g*
(CH3)3C-NH2. t-butylamine. Cs symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -213.040835. (HF = -212.320567).
0,1
C,0,0.2017767909,-0.1463244414,1.5027669368
C,0,-0.0006364165,0.0140007339,0.000576987
C,0,-1.4758567579,-0.1463244414,-0.3476624367
C,0,0.8306711547,-1.0269875754,-0.7531018569
N,0,0.3783703262,1.3937816278,-0.343037547
H,0,0.5371661666,-2.0479704427,-0.4870047975
H,0,1.8948371349,-0.9092678273,-0.5208321748
H,0,0.7035041417,-0.9092678273,-1.8348721603
H,0,-2.0680121483,0.604979737,0.180377864
H,0,-1.836099412,-1.1423570516,-0.0734213595
H,0,-1.6358794914,-0.0144414157,-1.4236849458
H,0,-0.1063548854,-1.1423570516,1.8344864091
H,0,-0.3816020612,0.604979737,2.0404877569
H,0,1.2570118038,-0.0144414157,1.7671734098
H,0,1.3721797273,1.5237432544,-0.1455343518
H,0,0.2789281125,1.5237432544,-1.3513906022
--link1--
%mem=10000000
# mp2(full)/6-31g*
Tetramethylsilane. Si(CH3)4. Td symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -448.054883 (HF = -447.413063).
0,1
C
Si,1,rsic
C,2,rsic,1,109.471221
C,2,rsic,1,109.471221,3,120.,0
C,2,rsic,1,109.471221,3,-120.,0
H,1,rch,2,ach,3,180.,0
H,1,rch,2,ach,3,60.,0
H,1,rch,2,ach,3,-60.,0
H,3,rch,2,ach,1,180.,0
H,3,rch,2,ach,1,60.,0
H,3,rch,2,ach,1,-60.,0
H,4,rch,2,ach,1,180.,0
H,4,rch,2,ach,1,60.,0
H,4,rch,2,ach,1,-60.,0
H,5,rch,2,ach,1,180.,0
H,5,rch,2,ach,1,60.,0
H,5,rch,2,ach,1,-60.,0
rsic=1.885183
rch=1.094083
ach=111.307562
--link1--
%mem=10000000
# mp2(full)/6-31g*
2-methyl thiophene. cyc-CH=CH-S-CH(CH3)=CH-. Cs symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -591.132361 (HF = -590.326929).
0,1
H,0,-0.3512700621,0.,-2.7118710872
S,0,-1.1428808636,0.,-0.3939046632
C,0,0.1050787189,0.,0.80071932
H,0,2.2670974561,0.,0.770052935
H,0,2.1492228767,0.,-1.8689397141
C,0,-0.0095970084,0.,-1.6849257063
C,0,1.2814546799,0.,-1.2177554902
C,0,1.3431526337,0.,0.1994115745
C,0,-0.2094432234,0.,2.2634341454
H,0,0.7233437115,0.,2.8330790887
H,0,-0.7830874845,-0.8842158957,2.5574251645
H,0,-0.7830874845,0.8842158957,2.5574251645
--link1--
%mem=10000000
# mp2(full)/6-31g*
N-methyl pyrrole. cyc-CH=CH-N(CH3)-CH=CH-. Cs symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -248.6723749 (HF = -247.836839).
0,1
H,0,0.,1.070507165,-2.4141971294
N,0,0.,-0.0456562359,-0.6228754851
C,0,1.1191480784,-0.0160271892,0.1708767129
H,0,0.8866264167,-0.473414417,-2.4560520456
H,0,-0.8866264167,-0.473414417,-2.4560520456
C,0,-1.1191480784,-0.0160271892,0.1708767129
C,0,0.,0.0322785051,-2.0698089185
C,0,0.7075689754,0.0170069908,1.4902385079
H,0,2.1077265792,-0.0272546751,-0.2685187544
C,0,-0.7075689754,0.0170069908,1.4902385079
H,0,-2.1077265792,-0.0272546751,-0.2685187544
H,0,1.3585893625,0.0224980106,2.3544689933
H,0,-1.3585893625,0.0224980106,2.3544689933
--link1--
%mem=10000000
# mp2(full)/6-31g*
Tetrahydropyran. C5H10O. Cs symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -270.871330 (HF = -270.0160945).
0,1
O,0,-0.0277851253,-0.0539484978,-1.4244205707
C,0,0.0284397797,-0.0149447746,1.4579818088
C,0,1.1592279994,0.3363693521,-0.7394709037
C,0,-1.1871838338,0.3363693521,-0.6937011724
C,0,1.26222684,-0.3409293104,0.6188100678
C,0,-1.2371345006,-0.3409293104,0.6675632727
H,0,1.1746654929,1.4324960643,-0.616520201
H,0,1.9873550714,0.0553797895,-1.395374559
H,0,-1.1978147904,1.4324960643,-0.5702419716
H,0,-2.0402596787,0.0553797895,-1.316810838
H,0,1.3290782862,-1.4236254266,0.4623972716
H,0,2.1809958925,-0.0231636756,1.1264225347
H,0,-1.310034831,-1.4236254266,0.5138765117
H,0,-2.1354089316,-0.0231636756,1.2106194715
H,0,0.046958425,-0.5610532356,2.4073509075
H,0,0.0332883582,1.0548558628,1.706547
--link1--
%mem=10000000
# mp2(full)/6-31g*
CH3-CH2-CO-CH2-CH3. Diethyl ketone. C2v symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -270.884266 (HF = -270.031000).
0 1
H,0,0.,-3.4375560641,-0.4706801361
C,0,0.,-2.5316010273,0.1404791487
H,0,-0.8798092402,-2.5467398081,0.7860861017
C,0,0.,-1.2916648099,-0.7391053118
H,0,0.8798092402,-2.5467398081,0.7860861017
H,0,-0.8728337181,-1.2789986864,-1.4050959499
H,0,0.8728337181,-1.2789986864,-1.4050959499
C,0,0.,0.,0.0555657488
O,0,0.,0.,1.2834398911
C,0,0.,1.2916648099,-0.7391053118
C,0,0.,2.5316010273,0.1404791487
H,0,-0.8728337181,1.2789986864,-1.4050959499
H,0,0.8728337181,1.2789986864,-1.4050959499
H,0,0.8798092402,2.5467398081,0.7860861017
H,0,-0.8798092402,2.5467398081,0.7860861017
H,0,0.,3.4375560641,-0.4706801361
--link1--
%mem=10000000
# mp2(full)/6-31g*
CH3-C(=O)-O-CH(CH3)2. C5H10O2 isomer. Isopropyl acetate. C1 symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -345.946277 (HF = -344.911112).
0 1
H,0,-0.0944282885,1.8040568832,-2.2737682323
C,0,0.7019146308,1.9317161226,-1.5371172743
H,0,1.6529186086,2.0990004431,-2.0404230735
C,0,0.8031153118,0.6999313867,-0.6803064033
H,0,0.4458840655,2.7946456806,-0.9187498264
O,0,1.7871317411,-0.0130252399,-0.5785836339
O,0,-0.3649441696,0.4865288516,-0.025155382
C,0,-0.4050176748,-0.6815671958,0.8431660686
C,0,-0.6860211053,-1.9146468548,0.0075728324
C,0,-1.4834672338,-0.3860183808,1.8627558163
H,0,0.5732154294,-0.7709005466,1.3236207471
H,0,0.1182989125,-2.0779583571,-0.7114374945
H,0,-1.6308528339,-1.7928104328,-0.528961213
H,0,-0.7609178718,-2.797365105,0.6493836769
H,0,-1.5665137796,-1.2141348994,2.5719725324
H,0,-2.4478386066,-0.2550762719,1.3653226915
H,0,-1.2504097802,0.5260232449,2.4165260798
--link1--
%mem=10000000
# mp2(full)/6-31g*
Tetrahydrothiopyran. C5H10S. Cs symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -593.493039 (HF = -592.680660).
0,1
S,0,0.0004900849,1.5057217536,0.
C,0,0.0688613036,-1.7182105683,0.
C,0,-0.3900557144,0.371894891,1.3593915962
C,0,-0.3900557144,0.371894891,-1.3593915962
C,0,0.3870353429,-0.9357937966,1.2726388988
C,0,0.3870353429,-0.9357937966,-1.2726388988
H,0,-1.4685090932,0.1736510264,1.3676718672
H,0,-0.1480774726,0.908572713,2.2816047962
H,0,-1.4685090932,0.1736510264,-1.3676718672
H,0,-0.1480774726,0.908572713,-2.2816047962
H,0,1.4603252591,-0.7170132926,1.3116560954
H,0,0.1485889854,-1.5491961756,2.1506910488
H,0,1.4603252591,-0.7170132926,-1.3116560954
H,0,0.1485889854,-1.5491961756,-2.1506910488
H,0,0.6271648369,-2.6612415587,0.
H,0,-0.9965849146,-1.9862847638,0.
--link1--
%mem=10000000
# mp2(full)/6-31g*
Perhydropyridine. cyc-C5H10NH. Cs symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -251.029924 (HF = -250.186143).
0 1
H,0,-1.3062565269,2.0785921897,-0.1396392309
C,0,-0.7514782103,1.2084047142,0.227908722
C,0,-0.7514782103,-1.2084047142,0.227908722
C,0,1.4484245615,0.,0.2249914623
C,0,0.7064043512,-1.2552630773,-0.2305589833
C,0,0.7064043512,1.2552630773,-0.2305589833
N,0,-1.4677812182,0.,-0.1862866543
H,0,-0.7889708836,-1.2462887447,1.3246384734
H,0,1.5138856375,0.,1.3214957708
H,0,0.7343624185,-1.3185583045,-1.3269979375
H,0,0.7343624185,1.3185583045,-1.3269979375
H,0,-1.5387645721,0.,-1.2055200258
H,0,-0.7889708836,1.2462887447,1.3246384734
H,0,-1.3062565269,-2.0785921897,-0.1396392309
H,0,2.4776097423,0.,-0.1516478171
H,0,1.1969033217,-2.1586501689,0.152765202
H,0,1.1969033217,2.1586501689,0.152765202
--link1--
%mem=10000000
# mp2(full)/6-31g*
(CH3)3C-O-CH3. t-butyl methyl ether. Cs symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -272.041919 (HF = -271.173792).
0,1
H,0,-0.5353667213,0.,-2.4975673833
H,0,-1.6560389037,0.8861406989,-1.4364046149
H,0,-1.6560389037,-0.8861406989,-1.4364046149
H,0,0.2425798787,2.1437532933,-0.3406427772
H,0,1.6525173305,1.2642732224,0.2874139582
H,0,1.3592915368,1.3220047259,-1.4514200451
O,0,-0.8034932089,0.,0.7875561613
C,0,0.0097777652,0.,-0.4005245649
C,0,0.8694614233,1.2579522068,-0.4753501064
C,0,-1.0217090833,0.,-1.5179690673
C,0,0.8694614233,-1.2579522068,-0.4753501064
H,0,1.6525173305,-1.2642732224,0.2874139582
H,0,1.3592915368,-1.3220047259,-1.4514200451
H,0,0.2425798787,-2.1437532933,-0.3406427772
C,0,-0.1181143621,0.,2.0284109042
H,0,-0.8963467202,0.,2.7930696871
H,0,0.5048482144,0.8915082949,2.1654265038
H,0,0.5048482144,-0.8915082949,2.1654265038
--link1--
%mem=10000000
# mp2(full)/6-31g*
1,3-DiFluorobenzene. C6H4F2. C2v symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -429.529937 (HF = -428.403031).
0 1
F,0,2.3538775234,0.,-0.9859229298
C,0,1.1838103885,0.,-0.3044332119
C,0,-1.2137916312,0.,1.0837705605
C,0,0.,0.,-1.0290693236
C,0,1.2137916312,0.,1.0837705605
C,0,0.,0.,1.7706047858
C,0,-1.1838103885,0.,-0.3044332119
H,0,0.,0.,-2.1131261168
H,0,2.1673380631,0.,1.6008475401
H,0,0.,0.,2.8567828172
F,0,-2.3538775234,0.,-0.9859229298
H,0,-2.1673380631,0.,1.6008475401
--link1--
%mem=10000000
# mp2(full)/6-31g*
1,4-DiFluorobenzene. C6H4F2. D2h symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -429.528950 (HF = -428.401553).
0,1
C,0,0.,0.,1.3676387645
C,0,1.2161643232,0.,0.6969809803
C,0,1.2161643232,0.,-0.6969809803
C,0,0.,0.,-1.3676387645
C,0,-1.2161643232,0.,-0.6969809803
C,0,-1.2161643232,0.,0.6969809803
F,0,0.,0.,2.723276366
F,0,0.,0.,-2.723276366
H,0,2.1419959204,0.,1.2630416399
H,0,2.1419959204,0.,-1.2630416399
H,0,-2.1419959204,0.,-1.2630416399
H,0,-2.1419959204,0.,1.2630416399
--link1--
%mem=10000000
# mp2(full)/6-31g*
Fluorobenzene. C2v symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -330.509129 (HF = -329.553023).
0,1
F,0,0.,0.,2.2845305826
C,0,0.,0.,0.9276135113
C,0,0.,1.2166474683,0.2594593858
C,0,0.,-1.2166474683,0.2594593858
C,0,0.,1.2078720117,-1.1351815817
C,0,0.,-1.2078720117,-1.1351815817
C,0,0.,0.,-1.8341157541
H,0,0.,2.140804006,0.8287702949
H,0,0.,-2.140804006,0.8287702949
H,0,0.,2.150938182,-1.6751205513
H,0,0.,-2.150938182,-1.6751205513
H,0,0.,0.,-2.920394923
--link1--
%mem=10000000
# mp2(full)/6-31g*
(CH3)2CH-O-CH(CH3)2. Di-isopropyl ether. C2 symmetry.
MP2(full)/6-31G(d) Geom. Optimized Energy = -311.219175 (HF = -310.216807).
0 1
O,0,0.,0.,0.5356138033
C,0,1.194437235,-0.1492415702,-0.2401640156
C,0,-1.194437235,0.1492415702,-0.2401640156
C,0,2.1549720851,-0.9567078349,0.6104157838
C,0,-2.1549720851,0.9567078349,0.6104157838
C,0,1.7524833531,1.2182176141,-0.6036962947
C,0,-1.7524833531,-1.2182176141,-0.6036962947
H,0,0.9676469258,-0.7093689498,-1.1597202205
H,0,-0.9676469258,0.7093689498,-1.1597202205
H,0,1.0297557593,1.7980134905,-1.1840616423
H,0,-1.0297557593,-1.7980134905,-1.1840616423
H,0,2.667386879,1.1240136985,-1.1970147459
H,0,-2.667386879,-1.1240136985,-1.1970147459
H,0,1.9809089817,1.7704790127,0.3116823257
H,0,-1.9809089817,-1.7704790127,0.3116823257
H,0,1.7240911865,-1.9326771916,0.84408459
H,0,-1.7240911865,1.9326771916,0.84408459
H,0,2.3423713155,-0.4289801127,1.5493236978
H,0,-2.3423713155,0.4289801127,1.5493236978
H,0,3.1080962183,-1.1026747318,0.0939179409
H,0,-3.1080962183,1.1026747318,0.0939179409
--link1--
%mem=10000000
# mp2(full)/6-31g*
pf5 //mp2(full)/6-31G*
0,1
P,0,0.,0.,0.
F,0,0.,0.,1.5954073296
F,0,1.565759754,0.,0.
F,0,0.,0.,-1.5954073296
F,0,-0.782879877,1.3559877232,0.
F,0,-0.782879877,-1.3559877232,0.
--link1--
%mem=10000000
# mp2(full)/6-31g*
sf6 octahedral symmetry mp2(full)/6-31g* = -995.2265262
0 1
s1
f1 s1 rf1
f2 s1 rf1 f1 90.0
f3 s1 rf1 f2 90.0 f1 180.0
f4 s1 rf1 f2 90.0 f1 90.0
f5 s1 rf1 f2 90.0 f1 -90.0
f6 s1 rf1 f1 90.0 f2 180.0
 rf1=1.59246614
--link1--
%mem=10000000
# mp2(full)/6-31g*
P4 Td symmetry mp2(full)/6-31g* = -1363.3812142
0 1
x1
p1 x1 rp1
p2 x1 rp1 p1 109.471221
p3 x1 rp1 p1 109.471221 p2 109.471221 1
p4 x1 rp1 p1 109.471221 p2 109.471221 -1
 rp1=1.34405231
--link1--
%mem=10000000
# mp2(full)/6-31g*
SO3 D3h symmetry mp2(full)/6-31g* = -622.693646
0 1
s1
o1 s1 ro1
o2 s1 ro1 o1 120.0
o3 s1 ro1 o1 120.0 o2 180.0
 ro1=1.45799465
--link1--
%mem=10000000
# mp2(full)/6-31g*
SCl2 C2v symmetry mp2(full)/6-31g* = -1316.8433998
0 1
s1
cl1 s1 rcl1
cl2 s1 rcl1 cl1 acl2
 rcl1=2.03488619
 acl2=103.31606145
--link1--
%mem=10000000
# mp2(full)/6-31g*
POCl3 C3v symmetry mp2(full)/6-31g* = -1794.8198034
0 1
p1
o1 p1 ro1
cl1 p1 rcl1 o1 acl1
cl2 p1 rcl1 o1 acl1 cl1 120.0
cl3 p1 rcl1 o1 acl1 cl1 -120.0
 ro1=1.47637696
 rcl1=2.00829245
 acl1=114.89411646
--link1--
%mem=10000000
# mp2(full)/6-31g*
PCl5 D3h symmetry mp2(full)/6-31g* = -2638.9629442
0 1
p1
cl1 p1 rclax
cl2 p1 rcleq cl1 90.0
cl3 p1 rclax cl2 90.0 cl1 180.0
cl4 p1 rcleq cl1 90.0 cl2 120.0
cl5 p1 rcleq cl1 90.0 cl2 -120.0
 rclax=2.13884725
 rcleq=2.03781661
--link1--
%mem=10000000
# mp2(full)/6-31g*
Cl2O2S C2v symmetry mp2(full)/6-31g* = -1466.8900683
0 1
s1
x1 s1 1.0
x2 s1 1.0 x1 90.0
x3 s1 1.0 x1 90.0 x2 90.0
o1 s1 ro1 x1 90.0 x2 to1
o2 s1 ro1 x1 90.0 x2 -to1
x4 s1 1.0 x3 90.0 x2 180.0
cl1 s1 rcl1 x3 90.0 x4 tcl1
cl2 s1 rcl1 x3 90.0 x4 -tcl1
 ro1=1.44553581
 to1=62.03335728
 rcl1=2.04516616
 tcl1=50.22894172
--link1--
%mem=10000000
# mp2(full)/6-31g*
PCl3 C3v symmetry mp2(full)/6-31g* = -1719.7454696
0 1
p1
x1 p1 1.0
cl1 p1 rcl1 x1 acl1
cl2 p1 rcl1 x1 acl1 cl1 120.0
cl3 p1 rcl1 x1 acl1 cl1 -120.0
 rcl1=2.05421776
 acl1=116.96532369
--link1--
%mem=10000000
# mp2(full)/6-31g*
Cl2S2 C2 symmetry mp2(full)/6-31g* = -1714.4926147
0 1
s1
s2 s1 rs2
cl1 s1 rcl1 s2 acl1
cl2 s2 rcl1 s1 acl1 cl1 tcl2
 rs2=1.97808002
 rcl1=2.07176445
 acl1=107.49276243
 tcl2=85.8534024
--link1--
%mem=10000000
# mp2(full)/6-31g*
SiCl2 1A1 C2v symmetry mp2(full)/6-31g* = -1208.3017846
0 1
si1
cl1 si1 rcl1
cl2 si1 rcl1 cl1 acl2
 rcl1=2.07322017
 acl2=101.70751054
--link1--
%mem=10000000
# mp2(full)/6-31g*
cf3cl mp2(full)/6-31g* = -796.4534623
0 1
c1
cl1 c1 rcl1
f1 c1 rf1 cl1 af1
f2 c1 rf1 cl1 af1 f1 120.0
f3 c1 rf1 cl1 af1 f1 -120.0
 rcl1=1.74946014
 rf1=1.33487238
 af1=110.38230707
--link1--
%mem=10000000
# mp2(full)/6-31g*
c2f6 mp2(full)/6-31g* = -673.6773161
0 1
c1
c2 c1 rc2
f1 c1 rf1 c2 af1
f2 c1 rf1 c2 af1 f1 120.0
f3 c1 rf1 c2 af1 f1 -120.0
f4 c2 rf1 c1 af1 f1 180.0
f5 c2 rf1 c1 af1 f4 120.0
f6 c2 rf1 c1 af1 f4 -120.0
 rc2=1.52785947
 rf1=1.33852572
 af1=109.68963935
--link1--
%mem=10000000
# mp2(full)/6-31g*
cf3 mp2(full)/6-31g* = -336.755762
0 2
c1
x1 c1 1.0
f1 c1 rf1 x1 af1
f2 c1 rf1 x1 af1 f1 120.0
f3 c1 rf1 x1 af1 f1 -120.0
 rf1=1.32719677
 af1=107.68384321
--link1--
%mem=10000000
# mp2(full)/6-31g*
C6H5 phenyl radical C2v symmetry mp2(full)/6-31g* = -230.7777459
0 2
c1
x1 c1 1.0
c2 c1 rc2 x1 90.0
x2 c2 1.0 c1 90.0 x1 0.0
c3 c1 rc3 x1 90.0 c2 tc3
c4 c1 rc3 x1 90.0 c2 -tc3
c5 c3 rc5 c1 ac5 x1 -90.0
c6 c4 rc5 c1 ac5 x1 90.0
h1 c2 rh1 x2 90.0 c1 180.0
h2 c3 rh2 c1 ah2 x1 90.0
h3 c4 rh2 c1 ah2 x1 -90.0
h4 c5 rh4 c3 ah4 c1 180.0
h5 c6 rh4 c4 ah4 c1 180.0
 rc2=2.67298593
 rc3=1.35449831
 tc3=62.85150452
 rc5=1.37290399
 ac5=116.45436983
 rh1=1.08573521
 rh2=1.08534214
 ah2=122.157328
 rh4=1.08721616
 ah4=119.52349629