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All results from a given calculation for CH2CHSCHCH2 (Divinyl sulfide)

using model chemistry: CCD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C1 1A

Conformer 1 (C2V)

Jump to S1C2
Vibrational Frequencies calculated at CCD/6-31G
Rotational Constants (cm-1) from geometry optimized at CCD/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCD/6-31G
 hartrees
Energy at 0K-552.784352
Energy at 298.15K-552.789648
HF Energy-552.319378
Nuclear repulsion energy196.467764
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCD/6-31G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3228 3097 16.75      
2 A 3226 3096 12.07      
3 A 3193 3064 6.55      
4 A 3183 3054 6.59      
5 A 3141 3014 3.78      
6 A 3136 3009 5.00      
7 A 1673 1606 16.29      
8 A 1668 1601 12.25      
9 A 1469 1410 4.08      
10 A 1465 1406 6.85      
11 A 1335 1281 3.61      
12 A 1328 1275 18.85      
13 A 1085 1041 9.32      
14 A 1068 1024 6.60      
15 A 1006 965 27.60      
16 A 998 957 51.65      
17 A 968 929 21.87      
18 A 945 906 33.38      
19 A 690 663 8.32      
20 A 649 622 1.14      
21 A 625 600 15.71      
22 A 600 576 12.63      
23 A 436 418 0.24      
24 A 372 357 0.55      
25 A 203 195 0.83      
26 A 112 107 2.30      
27 A 72 69 1.27      

Unscaled Zero Point Vibrational Energy (zpe) 18936.7 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 18169.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCD/6-31G
ABC
0.22368 0.09199 0.06887

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.008 -1.060 -0.027
C2 1.146 0.308 0.455
C3 -1.617 -0.137 -0.022
C4 2.248 0.622 -0.254
C5 -1.779 1.197 -0.116
H6 0.887 0.802 1.394
H7 -2.461 -0.822 0.070
H8 2.947 1.384 0.100
H9 2.491 0.129 -1.197
H10 -0.942 1.889 -0.227
H11 -2.778 1.638 -0.090

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.85431.85442.82342.87062.50772.46553.83733.00493.10033.8675
C21.85432.83901.34723.11071.09193.79962.12752.13802.70704.1799
C31.85442.83903.94501.34763.02551.09114.81204.28062.14562.1225
C42.82341.34723.94504.07002.14484.93551.09311.09193.43235.1303
C52.87063.11071.34764.07003.08942.13984.73484.53251.09181.0924
H62.50771.09193.02552.14483.08943.94942.50143.12102.67464.0419
H72.46553.79961.09114.93552.13983.94945.84055.19873.12232.4861
H83.83732.12754.81201.09314.73482.50145.84051.86203.93545.7343
H93.00492.13804.28061.09194.53253.12105.19871.86203.97825.5918
H103.10032.70702.14563.43231.09182.67463.12233.93543.97821.8586
H113.86754.17992.12255.13031.09244.04192.48615.73435.59181.8586

picture of Divinyl sulfide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 C4 122.966 S1 C2 H6 114.170
S1 C3 C5 126.683 S1 C3 H7 110.991
C2 S1 C3 99.905 C2 C4 H8 120.988
C2 C4 H9 122.117 C3 C5 H10 122.842
C3 C5 H11 120.534 C4 C2 H6 122.785
C5 C3 H7 122.326 H8 C4 H9 116.892
H10 C5 H11 116.623
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability