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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-628.084205
Energy at 298.15K-628.090485
Nuclear repulsion energy290.000670
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 MP2/6-31G**
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' 3354 3141 0.35      
2 A' 3275 3067 4.82      
3 A' 3240 3035 1.92      
4 A' 1689 1582 2.28      
5 A' 1447 1355 10.70      
6 A' 1309 1226 0.53      
7 A' 1124 1053 82.27      
8 A' 1031 966 9.64      
9 A' 1015 951 40.69      
10 A' 951 890 20.91      
11 A' 722 676 66.87      
12 A' 661 619 6.02      
13 A' 508 476 1.16      
14 A' 314 294 2.33      
15 A' 215 201 2.79      
16 A' 91 86 0.42      
17 A" 3353 3140 0.75      
18 A" 3271 3063 3.08      
19 A" 3240 3034 2.52      
20 A" 1681 1574 3.39      
21 A" 1443 1351 2.96      
22 A" 1291 1209 8.27      
23 A" 1021 956 3.37      
24 A" 1004 941 36.18      
25 A" 949 889 9.10      
26 A" 680 637 16.25      
27 A" 573 536 3.85      
28 A" 486 455 7.64      
29 A" 258 241 8.26      
30 A" 168 158 0.53      

Unscaled Zero Point Vibrational Energy (zpe) 20182.1 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 18900.5 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 MP2/6-31G**
ABC
0.16456 0.07554 0.06671

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.593 -0.510 0.000
O2 1.292 0.831 0.000
C3 -0.618 -0.490 1.319
C4 -0.618 -0.490 -1.319
C5 -0.618 0.526 2.183
C6 -0.618 0.526 -2.183
H7 -1.266 -1.356 1.381
H8 -1.266 -1.356 -1.381
H9 -1.308 0.557 3.013
H10 -1.308 0.557 -3.013
H11 0.080 1.341 2.049
H12 0.080 1.341 -2.049

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.51241.79041.79042.70262.70262.46542.46543.71883.71882.80832.8083
O21.51242.67092.67092.91672.91673.63803.63803.98953.98952.43442.4344
C31.79042.67092.63801.33383.64631.08322.90892.10764.50992.09143.8964
C41.79042.67092.63803.64631.33382.90891.08324.50992.10763.89642.0914
C52.70262.91671.33383.64634.36562.14574.08231.08015.24171.08184.3654
C62.70262.91673.64631.33384.36564.08232.14575.24171.08014.36541.0818
H72.46543.63801.08322.90892.14574.08232.76282.51434.79293.08754.5664
H82.46543.63802.90891.08324.08232.14572.76284.79292.51434.56643.0875
H93.71883.98952.10764.50991.08015.24172.51434.79296.02641.86385.3071
H103.71883.98954.50992.10765.24171.08014.79292.51436.02645.30711.8638
H112.80832.43442.09143.89641.08184.36543.08754.56641.86385.30714.0972
H122.80832.43443.89642.09144.36541.08184.56643.08755.30711.86384.0972

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 119.055 S1 C3 H7 115.981
S1 C4 C6 119.055 S1 C4 H8 115.981
O2 S1 C3 107.635 O2 S1 C4 107.635
C3 S1 C4 94.901 C3 C5 H9 121.298
C3 C5 H11 119.590 C4 C6 H10 121.298
C4 C6 H12 119.590 C5 C3 H7 124.861
C6 C4 H8 124.861 H9 C5 H11 119.111
H10 C6 H12 119.111
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability