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

using model chemistry: QCISD/STO-3G

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/STO-3G
 hartrees
Energy at 0K-620.300804
Energy at 298.15K-620.305891
Nuclear repulsion energy279.517909
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/STO-3G
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' 3473 3473 1.39      
2 A' 3414 3414 0.97      
3 A' 3288 3288 5.62      
4 A' 1731 1731 6.32      
5 A' 1461 1461 4.28      
6 A' 1338 1338 10.57      
7 A' 1072 1072 9.29      
8 A' 999 999 4.08      
9 A' 961 961 2.72      
10 A' 905 905 12.75      
11 A' 649 649 40.42      
12 A' 575 575 22.78      
13 A' 456 456 19.91      
14 A' 259 259 0.72      
15 A' 155 155 1.54      
16 A' 88 88 0.08      
17 A" 3473 3473 3.69      
18 A" 3413 3413 1.83      
19 A" 3287 3287 2.88      
20 A" 1729 1729 0.03      
21 A" 1456 1456 0.08      
22 A" 1320 1320 40.93      
23 A" 1070 1070 10.42      
24 A" 992 992 0.17      
25 A" 959 959 3.33      
26 A" 571 571 7.48      
27 A" 496 496 44.86      
28 A" 419 419 6.51      
29 A" 166 166 5.86      
30 A" 139 139 7.48      

Unscaled Zero Point Vibrational Energy (zpe) 20156.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20156.0 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/STO-3G
ABC
0.13789 0.07422 0.06888

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.660 -0.669 0.000
O2 1.315 0.848 0.000
C3 -0.664 -0.512 1.402
C4 -0.664 -0.512 -1.402
C5 -0.664 0.673 2.041
C6 -0.664 0.673 -2.041
H7 -1.314 -1.382 1.619
H8 -1.314 -1.382 -1.619
H9 -1.331 0.945 2.879
H10 -1.331 0.945 -2.879
H11 0.068 1.432 1.675
H12 0.068 1.432 -1.675

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.65231.93501.93502.77822.77822.65032.65033.85463.85462.75132.7513
O21.65232.78062.78062.84832.84833.80833.80833.91163.91162.16852.1685
C31.93502.78062.80491.34543.64131.10753.21042.17884.57122.09443.7127
C41.93502.78062.80493.64131.34543.21041.10754.57122.17883.71272.0944
C52.77822.84831.34543.64134.08182.19584.24681.10524.97211.11613.8629
C62.77822.84833.64131.34544.08184.24682.19584.97211.10523.86291.1161
H72.65033.80831.10753.21042.19584.24683.23732.64645.06383.13514.5470
H82.65033.80833.21041.10754.24682.19583.23735.06382.64644.54703.1351
H93.85463.91162.17884.57121.10524.97212.64645.06385.75751.90874.7889
H103.85463.91164.57122.17884.97211.10525.06382.64645.75754.78891.9087
H112.75132.16852.09443.71271.11613.86293.13514.54701.90874.78893.3505
H122.75132.16853.71272.09443.86291.11614.54703.13514.78891.90873.3505

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 114.555 S1 C3 H7 118.624
S1 C4 C6 114.555 S1 C4 H8 118.624
O2 S1 C3 101.340 O2 S1 C4 101.340
C3 S1 C4 92.898 C3 C5 H9 125.228
C3 C5 H11 116.302 C4 C6 H10 125.228
C4 C6 H12 116.302 C5 C3 H7 126.801
C6 C4 H8 126.801 H9 C5 H11 118.468
H10 C6 H12 118.468
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability