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

using model chemistry: SVWN/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at SVWN/3-21G
 hartrees
Energy at 0K-623.784425
Energy at 298.15K-623.790649
HF Energy-623.784425
Nuclear repulsion energy286.470282
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 SVWN/3-21G
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' 3204 3146 1.72      
2 A' 3172 3114 0.98      
3 A' 2901 2848 17.55      
4 A' 1661 1631 9.96      
5 A' 1372 1347 49.95      
6 A' 1207 1185 18.98      
7 A' 1045 1026 55.22      
8 A' 951 934 3.74      
9 A' 939 922 0.19      
10 A' 892 876 20.62      
11 A' 687 675 89.32      
12 A' 570 559 0.23      
13 A' 503 494 1.87      
14 A' 332 326 5.41      
15 A' 238 234 1.73      
16 A' 121 119 0.31      
17 A" 3203 3145 0.06      
18 A" 3171 3114 2.29      
19 A" 2894 2842 21.76      
20 A" 1653 1623 22.04      
21 A" 1355 1330 29.03      
22 A" 1189 1167 20.43      
23 A" 1021 1003 63.05      
24 A" 942 925 14.53      
25 A" 931 914 5.22      
26 A" 604 593 37.07      
27 A" 525 515 0.89      
28 A" 459 450 0.35      
29 A" 305 299 16.10      
30 A" 186 182 2.51      

Unscaled Zero Point Vibrational Energy (zpe) 19114.9 cm-1
Scaled (by 0.9819) Zero Point Vibrational Energy (zpe) 18768.9 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 SVWN/3-21G
ABC
0.14147 0.07983 0.07442

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.638 -0.562 0.000
O2 1.271 0.910 0.000
C3 -0.642 -0.537 1.346
C4 -0.642 -0.537 -1.346
C5 -0.642 0.571 2.056
C6 -0.642 0.571 -2.056
H7 -1.244 -1.440 1.485
H8 -1.244 -1.440 -1.485
H9 -1.304 0.723 2.912
H10 -1.304 0.723 -2.912
H11 0.056 1.369 1.754
H12 0.056 1.369 -1.754

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.60251.85821.85822.67402.67402.55282.55283.72923.72922.67282.6728
O21.60252.75082.75082.82902.82903.74853.74853.89213.89212.18282.1828
C31.85822.75082.69291.31543.57831.09383.03202.11624.49032.06973.7055
C41.85822.75082.69293.57831.31543.03201.09384.49032.11623.70552.0697
C52.67402.82901.31543.57834.11222.17494.11601.09305.01451.10213.9549
C62.67402.82903.57831.31544.11224.11602.17495.01451.09303.95491.1021
H72.55283.74851.09383.03202.17494.11602.96952.59224.90053.10604.4794
H82.55283.74853.03201.09384.11602.17492.96954.90052.59224.47943.1060
H93.72923.89212.11624.49031.09305.01452.59224.90055.82431.89924.9030
H103.72923.89214.49032.11625.01451.09304.90052.59225.82434.90301.8992
H112.67282.18282.06973.70551.10213.95493.10604.47941.89924.90303.5082
H122.67282.18283.70552.06973.95491.10214.47943.10604.90301.89923.5082

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 113.728 S1 C3 H7 117.356
S1 C4 C6 113.728 S1 C4 H8 117.356
O2 S1 C3 105.047 O2 S1 C4 105.047
C3 S1 C4 92.873 C3 C5 H9 122.691
C3 C5 H11 117.495 C4 C6 H10 122.691
C4 C6 H12 117.495 C5 C3 H7 128.810
C6 C4 H8 128.810 H9 C5 H11 119.812
H10 C6 H12 119.812
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability