return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-627.636336
Energy at 298.15K-627.642248
Nuclear repulsion energy277.390490
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 CCD/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' 3238 3107 0.92      
2 A' 3209 3079 6.50      
3 A' 3140 3012 5.14      
4 A' 1678 1610 5.66      
5 A' 1446 1388 18.04      
6 A' 1309 1256 6.22      
7 A' 1049 1007 2.44      
8 A' 1021 979 76.40      
9 A' 962 923 1.70      
10 A' 773 742 14.10      
11 A' 693 665 64.79      
12 A' 599 575 0.13      
13 A' 457 438 1.96      
14 A' 278 267 6.16      
15 A' 198 190 5.63      
16 A' 84 81 0.83      
17 A" 3238 3107 2.87      
18 A" 3206 3077 3.34      
19 A" 3139 3012 6.28      
20 A" 1670 1602 16.49      
21 A" 1443 1385 1.16      
22 A" 1291 1239 25.64      
23 A" 1038 996 1.69      
24 A" 1016 975 56.05      
25 A" 960 921 3.63      
26 A" 615 590 9.85      
27 A" 587 563 4.84      
28 A" 438 420 3.51      
29 A" 239 230 16.60      
30 A" 141 135 0.45      

Unscaled Zero Point Vibrational Energy (zpe) 19576.9 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 18784.0 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 CCD/6-31G
ABC
0.14644 0.07019 0.06336

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.595 -0.608 0.000
O2 1.357 0.917 0.000
C3 -0.638 -0.502 1.414
C4 -0.638 -0.502 -1.414
C5 -0.638 0.585 2.200
C6 -0.638 0.585 -2.200
H7 -1.271 -1.384 1.513
H8 -1.271 -1.384 -1.513
H9 -1.320 0.673 3.048
H10 -1.320 0.673 -3.048
H11 0.056 1.405 1.999
H12 0.056 1.405 -1.999

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.70491.87961.87962.79022.79022.52452.52453.82123.82122.88822.8882
O21.70492.82702.82702.98802.98803.80633.80634.06374.06372.43442.4344
C31.87962.82702.82861.34093.77401.09043.12212.12484.66462.11173.9711
C41.87962.82702.82863.77401.34093.12211.09044.66462.12483.97112.1117
C52.79022.98801.34093.77404.39972.17954.25001.09185.29291.09284.3344
C62.79022.98803.77401.34094.39974.25002.17955.29291.09184.33441.0928
H72.52453.80631.09043.12212.17954.25003.02582.56755.00383.12674.6771
H82.52453.80633.12211.09044.25002.17953.02585.00382.56754.67713.1267
H93.82124.06372.12484.66461.09185.29292.56755.00386.09631.87845.2826
H103.82124.06374.66462.12485.29291.09185.00382.56756.09635.28261.8784
H112.88822.43442.11173.97111.09284.33443.12674.67711.87845.28263.9987
H122.88822.43443.97112.11174.33441.09284.67713.12675.28261.87843.9987

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 119.132 S1 C3 H7 113.758
S1 C4 C6 119.132 S1 C4 H8 113.758
O2 S1 C3 104.015 O2 S1 C4 104.015
C3 S1 C4 97.604 C3 C5 H9 121.370
C3 C5 H11 120.033 C4 C6 H10 121.370
C4 C6 H12 120.033 C5 C3 H7 127.083
C6 C4 H8 127.083 H9 C5 H11 118.597
H10 C6 H12 118.597
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability