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

using model chemistry: CCD/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 CCD/3-21G
 hartrees
Energy at 0K-624.531058
Energy at 298.15K-624.537288
Nuclear repulsion energy281.989729
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/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' 3241 3151 0.48      
2 A' 3218 3129 2.50      
3 A' 3125 3038 7.80      
4 A' 1675 1629 10.08      
5 A' 1458 1417 25.22      
6 A' 1303 1267 8.65      
7 A' 1058 1029 65.71      
8 A' 1037 1008 0.11      
9 A' 985 958 2.12      
10 A' 807 785 16.05      
11 A' 708 689 74.57      
12 A' 577 561 0.76      
13 A' 495 481 2.05      
14 A' 316 307 6.87      
15 A' 234 227 3.44      
16 A' 102 99 0.45      
17 A" 3239 3150 2.17      
18 A" 3217 3128 0.78      
19 A" 3124 3037 9.78      
20 A" 1667 1621 20.97      
21 A" 1453 1413 4.88      
22 A" 1284 1249 29.82      
23 A" 1053 1024 42.40      
24 A" 1029 1000 19.31      
25 A" 983 956 3.89      
26 A" 619 602 22.55      
27 A" 574 558 3.52      
28 A" 453 441 0.58      
29 A" 292 284 18.08      
30 A" 168 163 0.85      

Unscaled Zero Point Vibrational Energy (zpe) 19745.8 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 19198.9 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 CCD/3-21G
ABC
0.14330 0.07480 0.06879

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.619 -0.638 0.000
O2 1.331 0.866 0.000
C3 -0.647 -0.513 1.400
C4 -0.647 -0.513 -1.400
C5 -0.647 0.642 2.056
C6 -0.647 0.642 -2.056
H7 -1.260 -1.392 1.570
H8 -1.260 -1.392 -1.570
H9 -1.311 0.847 2.892
H10 -1.311 0.847 -2.892
H11 0.058 1.412 1.734
H12 0.058 1.412 -1.734

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.66341.89121.89122.73282.73282.56182.56183.78063.78062.74242.7424
O21.66342.78792.78792.86182.86183.77813.77813.91723.91722.21922.2192
C31.89122.78792.79961.32913.64431.08503.15712.12594.55102.07723.7445
C41.89122.78792.79963.64431.32913.15711.08504.55102.12593.74452.0772
C52.73282.86181.32913.64434.11282.17984.20301.08704.99691.09233.9310
C62.73282.86183.64431.32914.11284.20302.17984.99691.08703.93101.0923
H72.56183.77811.08503.15712.17984.20303.13982.60124.99273.10264.5291
H82.56183.77813.15711.08504.20302.17983.13984.99272.60124.52913.1026
H93.78063.91722.12594.55101.08704.99692.60124.99275.78391.88004.8568
H103.78063.91724.55102.12594.99691.08704.99272.60125.78394.85681.8800
H112.74242.21922.07723.74451.09233.93103.10264.52911.88004.85683.4672
H122.74242.21923.74452.07723.93101.09234.52913.10264.85681.88003.4672

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 115.010 S1 C3 H7 116.158
S1 C4 C6 115.010 S1 C4 H8 116.158
O2 S1 C3 103.129 O2 S1 C4 103.129
C3 S1 C4 95.494 C3 C5 H9 122.941
C3 C5 H11 117.822 C4 C6 H10 122.941
C4 C6 H12 117.822 C5 C3 H7 128.823
C6 C4 H8 128.823 H9 C5 H11 119.236
H10 C6 H12 119.236
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability