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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-628.137201
Energy at 298.15K-628.143461
Nuclear repulsion energy289.027582
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/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' 3329 3134 0.90      
2 A' 3261 3070 7.97      
3 A' 3226 3037 1.91      
4 A' 1710 1610 1.09      
5 A' 1451 1366 10.92      
6 A' 1316 1239 0.77      
7 A' 1087 1024 55.16      
8 A' 1030 970 22.07      
9 A' 1011 952 46.79      
10 A' 963 907 10.77      
11 A' 723 681 65.31      
12 A' 655 617 5.55      
13 A' 504 474 1.79      
14 A' 312 294 2.73      
15 A' 214 201 3.00      
16 A' 91 85 0.53      
17 A" 3329 3134 2.05      
18 A" 3257 3066 4.81      
19 A" 3225 3036 4.75      
20 A" 1701 1602 1.53      
21 A" 1448 1363 2.86      
22 A" 1299 1223 10.87      
23 A" 1026 966 0.04      
24 A" 1004 946 40.23      
25 A" 961 905 3.68      
26 A" 682 642 15.67      
27 A" 571 538 3.31      
28 A" 487 458 9.23      
29 A" 258 242 8.41      
30 A" 161 151 0.37      

Unscaled Zero Point Vibrational Energy (zpe) 20145.2 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 18964.7 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/6-31G**
ABC
0.16474 0.07452 0.06600

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.590 -0.514 0.000
O2 1.294 0.828 0.000
C3 -0.617 -0.486 1.332
C4 -0.617 -0.486 -1.332
C5 -0.617 0.528 2.198
C6 -0.617 0.528 -2.198
H7 -1.266 -1.351 1.394
H8 -1.266 -1.351 -1.394
H9 -1.303 0.554 3.033
H10 -1.303 0.554 -3.033
H11 0.077 1.348 2.070
H12 0.077 1.348 -2.070

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.51601.79761.79762.71552.71552.46732.46733.73153.73152.83112.8311
O21.51602.67452.67452.92802.92803.63973.63974.00254.00252.45662.4566
C31.79762.67452.66431.33333.67301.08352.93312.10854.53962.09513.9266
C41.79762.67452.66433.67301.33332.93311.08354.53962.10853.92662.0951
C52.71552.92801.33333.67304.39642.14454.10581.08115.27621.08214.4011
C62.71552.92803.67301.33334.39644.10582.14455.27621.08114.40111.0821
H72.46733.63971.08352.93312.14454.10582.78842.51364.82013.08994.5924
H82.46733.63972.93311.08354.10582.14452.78844.82012.51364.59243.0899
H93.73154.00252.10854.53961.08115.27622.51364.82016.06621.86115.3455
H103.73154.00254.53962.10855.27621.08114.82012.51366.06625.34551.8611
H112.83112.45662.09513.92661.08214.40113.08994.59241.86115.34554.1395
H122.83112.45663.92662.09514.40111.08214.59243.08995.34551.86114.1395

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 119.560 S1 C3 H7 115.586
S1 C4 C6 119.560 S1 C4 H8 115.586
O2 S1 C3 107.326 O2 S1 C4 107.326
C3 S1 C4 95.646 C3 C5 H9 121.340
C3 C5 H11 119.954 C4 C6 H10 121.340
C4 C6 H12 119.954 C5 C3 H7 124.759
C6 C4 H8 124.759 H9 C5 H11 118.706
H10 C6 H12 118.706
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability