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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-628.067483
Energy at 298.15K-628.073779
Nuclear repulsion energy289.748106
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 MP3/6-31G*
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' 3314 3110 0.58      
2 A' 3252 3053 5.74      
3 A' 3218 3020 2.19      
4 A' 1728 1622 1.57      
5 A' 1455 1365 11.47      
6 A' 1322 1241 0.52      
7 A' 1110 1042 76.15      
8 A' 1043 979 19.29      
9 A' 1014 952 58.35      
10 A' 967 908 14.04      
11 A' 733 688 66.50      
12 A' 668 627 9.54      
13 A' 510 479 1.61      
14 A' 317 298 2.96      
15 A' 217 204 3.39      
16 A' 91 85 0.67      
17 A" 3314 3110 1.51      
18 A" 3249 3049 3.31      
19 A" 3217 3020 2.46      
20 A" 1718 1613 2.04      
21 A" 1451 1362 4.61      
22 A" 1305 1225 8.17      
23 A" 1033 970 0.45      
24 A" 1007 945 47.82      
25 A" 965 906 4.87      
26 A" 695 652 15.14      
27 A" 577 541 3.75      
28 A" 495 464 11.30      
29 A" 264 248 9.14      
30 A" 161 151 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 20203.7 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 18963.2 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 MP3/6-31G*
ABC
0.16673 0.07462 0.06616

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.586 -0.509 0.000
O2 1.284 0.827 0.000
C3 -0.612 -0.486 1.332
C4 -0.612 -0.486 -1.332
C5 -0.612 0.523 2.199
C6 -0.612 0.523 -2.199
H7 -1.258 -1.358 1.395
H8 -1.258 -1.358 -1.395
H9 -1.297 0.546 3.039
H10 -1.297 0.546 -3.039
H11 0.080 1.350 2.071
H12 0.080 1.350 -2.071

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.50711.79191.79192.70792.70792.46312.46313.72773.72772.82872.8287
O21.50712.66352.66352.91892.91893.63063.63063.99733.99732.45222.4522
C31.79192.66352.66491.32983.67231.08692.93492.10904.54392.09673.9289
C41.79192.66352.66493.67231.32982.93491.08694.54392.10903.92892.0967
C52.70792.91891.32983.67234.39702.14514.10671.08505.28261.08574.4040
C62.70792.91893.67231.32984.39704.10672.14515.28261.08504.40401.0857
H72.46313.63061.08692.93492.14514.10672.78902.51604.82543.09534.5974
H82.46313.63062.93491.08694.10672.14512.78904.82542.51604.59743.0953
H93.72773.99732.10904.54391.08505.28262.51604.82546.07891.86565.3539
H103.72773.99734.54392.10905.28261.08504.82542.51606.07895.35391.8656
H112.82872.45222.09673.92891.08574.40403.09534.59741.86565.35394.1429
H122.82872.45223.92892.09674.40401.08574.59743.09535.35391.86564.1429

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 119.590 S1 C3 H7 115.461
S1 C4 C6 119.590 S1 C4 H8 115.461
O2 S1 C3 107.363 O2 S1 C4 107.363
C3 S1 C4 96.075 C3 C5 H9 121.374
C3 C5 H11 120.121 C4 C6 H10 121.374
C4 C6 H12 120.121 C5 C3 H7 124.848
C6 C4 H8 124.848 H9 C5 H11 118.504
H10 C6 H12 118.504
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability