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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CBS-Q
 hartrees
Energy at 0K-628.525745
Energy at 298.15K-628.532823
Nuclear repulsion energy291.263644
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 CBS-Q
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' 3429 3429 0.88      
2 A' 3364 3364 9.80      
3 A' 3329 3329 2.58      
4 A' 1837 1837 0.02      
5 A' 1537 1537 14.06      
6 A' 1403 1403 0.59      
7 A' 1150 1150 60.45      
8 A' 1114 1114 71.28      
9 A' 1092 1092 36.42      
10 A' 1089 1089 10.86      
11 A' 793 793 74.82      
12 A' 709 709 9.51      
13 A' 535 535 3.19      
14 A' 332 332 4.78      
15 A' 223 223 3.85      
16 A' 98 98 1.20      
17 A" 3429 3429 2.58      
18 A" 3358 3358 9.66      
19 A" 3328 3328 5.68      
20 A" 1827 1827 0.08      
21 A" 1534 1534 6.00      
22 A" 1386 1386 12.23      
23 A" 1112 1112 30.75      
24 A" 1093 1093 1.81      
25 A" 1080 1080 19.21      
26 A" 744 744 15.39      
27 A" 624 624 3.57      
28 A" 529 529 19.59      
29 A" 275 275 8.19      
30 A" 162 162 0.61      

Unscaled Zero Point Vibrational Energy (zpe) 21256.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21256.9 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 CBS-Q
ABC
0.16379 0.07522 0.06629

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.571 -0.495 0.000
O2 1.278 0.810 0.000
C3 -0.602 -0.472 1.341
C4 -0.602 -0.472 -1.341
C5 -0.602 0.508 2.220
C6 -0.602 0.508 -2.220
H7 -1.245 -1.337 1.400
H8 -1.245 -1.337 -1.400
H9 -1.280 0.502 3.059
H10 -1.280 0.502 -3.059
H11 0.075 1.338 2.120
H12 0.075 1.338 -2.120

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.48351.78201.78202.70402.70402.44302.44303.71133.71132.84592.8459
O21.48352.64142.64142.92532.92533.59643.59643.99903.99902.49392.4939
C31.78202.64142.68181.31663.69361.07902.94492.08774.55682.08433.9641
C41.78202.64142.68183.69361.31662.94491.07904.55682.08773.96412.0843
C52.70402.92531.31663.69364.44082.11854.11351.07785.32241.07694.4707
C62.70402.92533.69361.31664.44084.11352.11855.32241.07784.47071.0769
H72.44303.59641.07902.94492.11854.11352.79982.47654.82293.06904.6140
H82.44303.59642.94491.07904.11352.11852.79984.82292.47654.61403.0690
H93.71133.99902.08774.55681.07785.32242.47654.82296.11751.84875.4179
H103.71133.99904.55682.08775.32241.07784.82292.47656.11755.41791.8487
H112.84592.49392.08433.96411.07694.47073.06904.61401.84875.41794.2396
H122.84592.49393.96412.08434.47071.07694.61403.06905.41791.84874.2396

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 120.795 S1 C3 H7 115.055
S1 C4 C6 120.795 S1 C4 H8 115.055
O2 S1 C3 107.624 O2 S1 C4 107.624
C3 S1 C4 97.612 C3 C5 H9 121.039
C3 C5 H11 120.779 C4 C6 H10 121.039
C4 C6 H12 120.779 C5 C3 H7 124.036
C6 C4 H8 124.036 H9 C5 H11 118.182
H10 C6 H12 118.182
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability