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All results from a given calculation for C4H6OS (Vinyl sulfoxide)

using model chemistry: MP2=FULL/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-31G
 hartrees
Energy at 0K-627.604083
Energy at 298.15K-627.610047
Nuclear repulsion energy278.464691
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 MP2=FULL/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3279 3115 0.54      
2 A' 3242 3080 4.88      
3 A' 3166 3008 6.45      
4 A' 1655 1572 5.57      
5 A' 1453 1381 19.03      
6 A' 1310 1245 6.43      
7 A' 1045 992 9.17      
8 A' 1035 983 74.27      
9 A' 965 917 0.18      
10 A' 835 793 41.29      
11 A' 693 658 77.92      
12 A' 588 559 0.96      
13 A' 470 446 1.84      
14 A' 283 269 6.13      
15 A' 196 186 4.96      
16 A' 88 83 0.68      
17 A" 3278 3115 1.97      
18 A" 3239 3078 3.54      
19 A" 3165 3008 6.30      
20 A" 1647 1565 15.40      
21 A" 1450 1377 1.28      
22 A" 1291 1226 28.79      
23 A" 1037 985 9.55      
24 A" 1027 976 54.93      
25 A" 964 916 1.25      
26 A" 603 573 19.79      
27 A" 586 557 0.71      
28 A" 443 421 2.31      
29 A" 238 226 15.88      
30 A" 152 145 0.67      

Unscaled Zero Point Vibrational Energy (zpe) 19710.5 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 18727.0 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 MP2=FULL/6-31G
ABC
0.14674 0.07103 0.06393

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.606 -0.596 0.000
O2 1.347 0.913 0.000
C3 -0.642 -0.510 1.406
C4 -0.642 -0.510 -1.406
C5 -0.642 0.582 2.186
C6 -0.642 0.582 -2.186
H7 -1.268 -1.395 1.503
H8 -1.268 -1.395 -1.503
H9 -1.322 0.679 3.030
H10 -1.322 0.679 -3.030
H11 0.056 1.394 1.972
H12 0.056 1.394 -1.972

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.68141.88211.88212.77912.77912.53092.53093.81083.81082.85532.8553
O21.68142.82142.82142.97412.97413.79763.79764.04474.04472.40632.4063
C31.88212.82142.81281.34183.75481.08783.10422.12424.64322.10513.9405
C41.88212.82142.81283.75481.34183.10421.08784.64322.12423.94052.1051
C52.77912.97411.34183.75484.37202.18324.23141.08815.26121.09134.2939
C62.77912.97413.75481.34184.37204.23142.18325.26121.08814.29391.0913
H72.53093.79761.08783.10422.18324.23143.00512.57624.98493.12214.6478
H82.53093.79763.10421.08784.23142.18323.00514.98492.57624.64783.1221
H93.81084.04472.12424.64321.08815.26122.57624.98496.06041.87785.2377
H103.81084.04474.64322.12425.26121.08814.98492.57626.06045.23771.8778
H112.85532.40632.10513.94051.09134.29393.12214.64781.87785.23773.9448
H122.85532.40633.94052.10514.29391.09134.64783.12215.23771.87783.9448

picture of Vinyl sulfoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C3 C5 118.119 S1 C3 H7 114.221
S1 C4 C6 118.119 S1 C4 H8 114.221
O2 S1 C3 104.559 O2 S1 C4 104.559
C3 S1 C4 96.709 C3 C5 H9 121.547
C3 C5 H11 119.452 C4 C6 H10 121.547
C4 C6 H12 119.452 C5 C3 H7 127.629
C6 C4 H8 127.629 H9 C5 H11 119.001
H10 C6 H12 119.001
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability