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

using model chemistry: MP2/CEP-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/CEP-31G
 hartrees
Energy at 0K-51.254404
Energy at 298.15K-51.260149
Nuclear repulsion energy110.362329
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/CEP-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' 3265 3155 4.55      
2 A' 3209 3101 16.55      
3 A' 3142 3036 7.26      
4 A' 1607 1552 5.54      
5 A' 1410 1363 20.24      
6 A' 1274 1231 7.09      
7 A' 1009 975 0.61      
8 A' 979 946 111.83      
9 A' 871 842 14.16      
10 A' 787 760 38.36      
11 A' 657 635 79.56      
12 A' 587 567 0.90      
13 A' 454 439 1.05      
14 A' 268 259 6.27      
15 A' 194 188 4.65      
16 A' 88 85 1.49      
17 A" 3264 3154 8.85      
18 A" 3207 3098 11.92      
19 A" 3142 3036 16.30      
20 A" 1599 1545 19.09      
21 A" 1406 1359 0.36      
22 A" 1256 1214 32.59      
23 A" 997 963 0.03      
24 A" 970 937 75.95      
25 A" 861 832 1.90      
26 A" 599 579 9.73      
27 A" 560 541 11.18      
28 A" 437 423 4.23      
29 A" 243 235 14.36      
30 A" 133 128 0.34      

Unscaled Zero Point Vibrational Energy (zpe) 19235.6 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 18587.3 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 MP2/CEP-31G
ABC
0.14443 0.06840 0.06238

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.610 -0.612 0.000
O2 1.334 0.930 0.000
C3 -0.640 -0.521 1.425
C4 -0.640 -0.521 -1.425
C5 -0.640 0.604 2.228
C6 -0.640 0.604 -2.228
H7 -1.257 -1.426 1.542
H8 -1.257 -1.426 -1.542
H9 -1.328 0.666 3.086
H10 -1.328 0.666 -3.086
H11 0.050 1.434 2.013
H12 0.050 1.434 -2.013

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.70381.89721.89722.82902.82902.55422.55423.86173.86172.92482.9248
O21.70382.83422.83422.99392.99393.82613.82614.08404.08402.44052.4405
C31.89722.83422.84941.38293.82201.10073.16252.15524.71492.15584.0151
C41.89722.83422.84943.82201.38293.16251.10074.71492.15524.01512.1558
C52.82902.99391.38293.82204.45542.22954.32601.10215.35831.10024.3762
C62.82902.99393.82201.38294.45544.32602.22955.35831.10214.37621.1002
H72.55423.82611.10073.16252.22954.32603.08482.60085.07963.17934.7465
H82.55423.82613.16251.10074.32602.22953.08485.07962.60084.74653.1793
H93.86174.08402.15524.71491.10215.35832.60085.07966.17171.90785.3377
H103.86174.08404.71492.15525.35831.10215.07962.60086.17175.33771.9078
H112.92482.44052.15584.01511.10024.37623.17934.74651.90785.33774.0268
H122.92482.44054.01512.15584.37621.10024.74653.17935.33771.90784.0268

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 118.349 S1 C3 H7 114.216
S1 C4 C6 118.349 S1 C4 H8 114.216
O2 S1 C3 103.693 O2 S1 C4 103.693
C3 S1 C4 97.348 C3 C5 H9 119.866
C3 C5 H11 120.072 C4 C6 H10 119.866
C4 C6 H12 120.072 C5 C3 H7 127.347
C6 C4 H8 127.347 H9 C5 H11 120.062
H10 C6 H12 120.062
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability