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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-624.716038
Energy at 298.15K-624.722486
Nuclear repulsion energy290.111215
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 MP2/3-21G*
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' 3277 3117 0.85      
2 A' 3219 3062 3.44      
3 A' 3171 3017 1.51      
4 A' 1649 1569 6.20      
5 A' 1478 1406 14.80      
6 A' 1333 1268 0.76      
7 A' 1097 1044 50.20      
8 A' 1062 1010 23.89      
9 A' 1037 987 56.30      
10 A' 991 943 7.85      
11 A' 738 702 91.57      
12 A' 634 603 1.17      
13 A' 538 512 1.23      
14 A' 334 317 1.92      
15 A' 234 223 2.99      
16 A' 99 94 0.29      
17 A" 3277 3117 1.83      
18 A" 3215 3058 2.36      
19 A" 3171 3016 3.63      
20 A" 1641 1561 6.68      
21 A" 1474 1402 4.00      
22 A" 1317 1253 8.29      
23 A" 1053 1001 0.04      
24 A" 1030 980 64.32      
25 A" 990 942 4.65      
26 A" 639 608 27.29      
27 A" 601 572 6.70      
28 A" 502 477 1.89      
29 A" 280 266 9.75      
30 A" 181 172 0.92      

Unscaled Zero Point Vibrational Energy (zpe) 20129.2 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 19148.9 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 MP2/3-21G*
ABC
0.15721 0.07749 0.06906

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.599 -0.551 0.000
O2 1.323 0.785 0.000
C3 -0.631 -0.494 1.316
C4 -0.631 -0.494 -1.316
C5 -0.631 0.584 2.109
C6 -0.631 0.584 -2.109
H7 -1.282 -1.356 1.424
H8 -1.282 -1.356 -1.424
H9 -1.315 0.696 2.943
H10 -1.315 0.696 -2.943
H11 0.080 1.384 1.909
H12 0.080 1.384 -1.909

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.51931.80201.80202.69212.69212.49262.49263.72493.72492.76712.7671
O21.51932.68012.68012.88172.88173.66013.66013.95263.95262.35552.3555
C31.80202.68012.63251.33793.59081.08632.94552.12794.47442.09313.7990
C41.80202.68012.63253.59081.33792.94551.08634.47442.12793.79902.0931
C52.69212.88171.33793.59084.21792.15874.08291.08415.09881.08824.1579
C62.69212.88173.59081.33794.21794.08292.15875.09881.08414.15791.0882
H72.49263.66011.08632.94552.15874.08292.84752.55364.82483.09824.5245
H82.49263.66012.94551.08634.08292.15872.84754.82482.55364.52453.0982
H93.72493.95262.12794.47441.08415.09882.55364.82485.88521.86705.0947
H103.72493.95264.47442.12795.09881.08414.82482.55365.88525.09471.8670
H112.76712.35552.09313.79901.08824.15793.09824.52451.86705.09473.8181
H122.76712.35553.79902.09314.15791.08824.52453.09825.09471.86703.8181

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 117.281 S1 C3 H7 117.128
S1 C4 C6 117.281 S1 C4 H8 117.128
O2 S1 C3 107.290 O2 S1 C4 107.290
C3 S1 C4 93.842 C3 C5 H9 122.594
C3 C5 H11 118.889 C4 C6 H10 122.594
C4 C6 H12 118.889 C5 C3 H7 125.539
C6 C4 H8 125.539 H9 C5 H11 118.517
H10 C6 H12 118.517
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability