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: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-628.104839
Energy at 298.15K-628.111061
Nuclear repulsion energy288.687007
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/cc-pVDZ
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' 3306 3149 0.95      
2 A' 3229 3076 4.49      
3 A' 3186 3034 3.18      
4 A' 1654 1575 2.84      
5 A' 1392 1326 16.36      
6 A' 1261 1201 0.70      
7 A' 1090 1038 82.53      
8 A' 997 950 37.32      
9 A' 986 939 2.94      
10 A' 939 894 12.88      
11 A' 698 665 64.51      
12 A' 636 606 2.79      
13 A' 502 478 1.17      
14 A' 306 291 2.56      
15 A' 224 213 2.40      
16 A' 98 94 0.43      
17 A" 3306 3149 0.05      
18 A" 3226 3072 2.92      
19 A" 3185 3034 3.59      
20 A" 1645 1567 5.62      
21 A" 1388 1322 4.22      
22 A" 1244 1185 9.22      
23 A" 992 945 20.26      
24 A" 966 920 20.94      
25 A" 935 891 8.19      
26 A" 642 611 15.87      
27 A" 562 536 7.01      
28 A" 472 450 5.87      
29 A" 273 260 8.54      
30 A" 162 154 0.68      

Unscaled Zero Point Vibrational Energy (zpe) 19749.0 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 18810.9 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 MP2/cc-pVDZ
ABC
0.15680 0.07642 0.06837

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.604 -0.553 0.000
O2 1.312 0.799 0.000
C3 -0.630 -0.495 1.326
C4 -0.630 -0.495 -1.326
C5 -0.630 0.584 2.125
C6 -0.630 0.584 -2.125
H7 -1.279 -1.371 1.440
H8 -1.279 -1.371 -1.440
H9 -1.327 0.672 2.963
H10 -1.327 0.672 -2.963
H11 0.081 1.393 1.918
H12 0.081 1.393 -1.918

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.52551.81231.81232.70772.70772.50842.50843.74333.74332.78202.7820
O21.52552.68342.68342.88612.88613.67373.67373.96983.96982.35512.3551
C31.81232.68342.65171.34323.61571.09672.97302.12854.49942.10263.8199
C41.81232.68342.65173.61571.34322.97301.09674.49942.12853.81992.1026
C52.70772.88611.34323.61574.24972.17184.11761.09405.13621.09614.1835
C62.70772.88613.61571.34324.24974.11762.17185.13621.09404.18351.0961
H72.50843.67371.09672.97302.17184.11762.87972.54944.85433.11794.5570
H82.50843.67372.97301.09674.11762.17182.87974.85432.54944.55703.1179
H93.74333.96982.12854.49941.09405.13622.54944.85435.92601.89595.1307
H103.74333.96984.49942.12855.13621.09404.85432.54945.92605.13071.8959
H112.78202.35512.10263.81991.09614.18353.11794.55701.89595.13073.8356
H122.78202.35513.81992.10264.18351.09614.55703.11795.13071.89593.8356

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 117.437 S1 C3 H7 117.005
S1 C4 C6 117.437 S1 C4 H8 117.005
O2 S1 C3 106.706 O2 S1 C4 106.706
C3 S1 C4 94.040 C3 C5 H9 121.356
C3 C5 H11 118.729 C4 C6 H10 121.356
C4 C6 H12 118.729 C5 C3 H7 125.474
C6 C4 H8 125.474 H9 C5 H11 119.912
H10 C6 H12 119.912
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability