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: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-627.535540
Energy at 298.15K-627.541661
Nuclear repulsion energy279.467561
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 CISD/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' 3338 3130 1.00      
2 A' 3309 3103 5.24      
3 A' 3237 3036 5.90      
4 A' 1752 1643 2.57      
5 A' 1492 1399 24.08      
6 A' 1358 1273 6.87      
7 A' 1094 1026 69.53      
8 A' 1089 1021 9.26      
9 A' 1029 965 13.34      
10 A' 762 714 3.37      
11 A' 738 692 73.20      
12 A' 633 593 1.29      
13 A' 473 443 1.36      
14 A' 286 268 6.55      
15 A' 202 189 5.85      
16 A' 89 83 1.28      
17 A" 3337 3130 3.22      
18 A" 3306 3100 6.34      
19 A" 3236 3034 5.38      
20 A" 1742 1633 8.71      
21 A" 1489 1396 2.36      
22 A" 1338 1254 33.96      
23 A" 1090 1022 36.72      
24 A" 1076 1010 16.34      
25 A" 1025 961 16.61      
26 A" 656 616 5.96      
27 A" 622 584 8.78      
28 A" 456 427 5.24      
29 A" 245 230 15.25      
30 A" 142 134 0.61      

Unscaled Zero Point Vibrational Energy (zpe) 20318.1 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 19054.3 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 CISD/6-31G
ABC
0.15047 0.07088 0.06391

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.580 -0.597 0.000
O2 1.339 0.927 0.000
C3 -0.626 -0.500 1.409
C4 -0.626 -0.500 -1.409
C5 -0.626 0.569 2.196
C6 -0.626 0.569 -2.196
H7 -1.251 -1.377 1.511
H8 -1.251 -1.377 -1.511
H9 -1.297 0.643 3.043
H10 -1.297 0.643 -3.043
H11 0.056 1.389 2.001
H12 0.056 1.389 -2.001

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.70301.85731.85732.76412.76412.49912.49913.78493.78492.86812.8681
O21.70302.80792.80792.96872.96873.78173.78174.03634.03632.42162.4216
C31.85732.80792.81831.32813.76101.08153.11282.10454.64582.09423.9581
C41.85732.80792.81833.76101.32813.11281.08154.64582.10453.95812.0942
C52.76412.96871.32813.76104.39302.15584.23411.08325.28321.08414.3311
C62.76412.96873.76101.32814.39304.23412.15585.28321.08324.33111.0841
H72.49913.78171.08153.11282.15584.23413.02302.53574.98303.09824.6582
H82.49913.78173.11281.08154.23412.15583.02304.98302.53574.65823.0982
H93.78494.03632.10454.64581.08325.28322.53574.98306.08681.86365.2760
H103.78494.03634.64582.10455.28321.08324.98302.53576.08685.27601.8636
H112.86812.42162.09423.95811.08414.33113.09824.65821.86365.27604.0027
H122.86812.42163.95812.09424.33111.08414.65823.09825.27601.86364.0027

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 119.464 S1 C3 H7 113.879
S1 C4 C6 119.464 S1 C4 H8 113.879
O2 S1 C3 104.035 O2 S1 C4 104.035
C3 S1 C4 98.701 C3 C5 H9 121.234
C3 C5 H11 120.152 C4 C6 H10 121.234
C4 C6 H12 120.152 C5 C3 H7 126.627
C6 C4 H8 126.627 H9 C5 H11 118.614
H10 C6 H12 118.614
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability