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

using model chemistry: QCISD/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 QCISD/3-21G
 hartrees
Energy at 0K-624.548530
Energy at 298.15K-624.554616
Nuclear repulsion energy280.335659
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 QCISD/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' 3228 3129 1.02      
2 A' 3205 3106 1.79      
3 A' 3101 3005 6.70      
4 A' 1656 1605 9.03      
5 A' 1451 1407 29.87      
6 A' 1285 1245 11.80      
7 A' 1052 1020 58.34      
8 A' 1021 989 0.19      
9 A' 971 941 1.27      
10 A' 791 766 10.99      
11 A' 689 668 69.77      
12 A' 539 522 1.03      
13 A' 479 464 3.66      
14 A' 308 299 5.37      
15 A' 229 222 2.43      
16 A' 103 100 0.38      
17 A" 3227 3128 3.78      
18 A" 3204 3105 0.61      
19 A" 3099 3004 11.31      
20 A" 1649 1599 16.69      
21 A" 1447 1403 4.13      
22 A" 1265 1227 38.83      
23 A" 1047 1014 45.71      
24 A" 1013 982 10.50      
25 A" 969 939 3.17      
26 A" 606 587 22.64      
27 A" 528 511 4.92      
28 A" 441 427 0.05      
29 A" 288 279 14.04      
30 A" 164 159 0.89      

Unscaled Zero Point Vibrational Energy (zpe) 19526.6 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 18925.2 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 QCISD/3-21G
ABC
0.13937 0.07461 0.06861

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.633 -0.651 0.000
O2 1.345 0.868 0.000
C3 -0.659 -0.517 1.411
C4 -0.659 -0.517 -1.411
C5 -0.659 0.655 2.042
C6 -0.659 0.655 -2.042
H7 -1.268 -1.397 1.591
H8 -1.268 -1.397 -1.591
H9 -1.323 0.884 2.872
H10 -1.323 0.884 -2.872
H11 0.048 1.417 1.700
H12 0.048 1.417 -1.700

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.67691.91781.91782.74652.74652.58932.58933.79873.79872.73972.7397
O21.67692.81502.81502.86902.86903.80663.80663.92013.92012.20752.2075
C31.91782.81502.82141.33103.64591.08543.18732.13054.55452.07923.7302
C41.91782.81502.82143.64591.33103.18731.08544.55452.13053.73022.0792
C52.74652.86901.33103.64594.08342.18744.21691.08754.96331.09433.8831
C62.74652.86903.64591.33104.08344.21692.18744.96331.08753.88311.0943
H72.58933.80661.08543.18732.18744.21693.18302.61675.01283.10844.5258
H82.58933.80663.18731.08544.21692.18743.18305.01282.61674.52583.1084
H93.79873.92012.13054.55451.08754.96332.61675.01285.74331.88084.8023
H103.79873.92014.55452.13054.96331.08755.01282.61675.74334.80231.8808
H112.73972.20752.07923.73021.09433.88313.10844.52581.88084.80233.3995
H122.73972.20753.73022.07923.88311.09434.52583.10844.80231.88083.3995

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 114.212 S1 C3 H7 116.358
S1 C4 C6 114.212 S1 C4 H8 116.358
O2 S1 C3 102.884 O2 S1 C4 102.884
C3 S1 C4 94.714 C3 C5 H9 123.197
C3 C5 H11 117.699 C4 C6 H10 123.197
C4 C6 H12 117.699 C5 C3 H7 129.423
C6 C4 H8 129.423 H9 C5 H11 119.104
H10 C6 H12 119.104
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability