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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-628.222290
Energy at 298.15K-628.228391
HF Energy-627.317409
Nuclear repulsion energy289.104988
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/TZVP
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' 3303 3130 0.38      
2 A' 3235 3066 4.46      
3 A' 3193 3027 2.58      
4 A' 1659 1573 3.47      
5 A' 1426 1352 13.19      
6 A' 1288 1221 0.82      
7 A' 1092 1035 98.53      
8 A' 1014 961 12.47      
9 A' 999 947 34.15      
10 A' 862 817 38.35      
11 A' 702 665 58.70      
12 A' 641 607 4.48      
13 A' 500 474 0.69      
14 A' 300 284 2.00      
15 A' 211 200 2.74      
16 A' 87 82 0.41      
17 A" 3302 3130 0.18      
18 A" 3230 3062 2.01      
19 A" 3193 3026 3.32      
20 A" 1651 1565 8.10      
21 A" 1422 1348 2.03      
22 A" 1270 1203 7.73      
23 A" 1002 950 1.10      
24 A" 980 929 44.51      
25 A" 835 791 21.57      
26 A" 647 613 9.95      
27 A" 538 510 4.29      
28 A" 482 457 8.87      
29 A" 256 242 8.09      
30 A" 145 138 0.25      

Unscaled Zero Point Vibrational Energy (zpe) 19731.2 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 18703.2 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/TZVP
ABC
0.16203 0.07544 0.06657

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.618 -0.540 0.000
O2 1.277 0.836 0.000
C3 -0.629 -0.493 1.324
C4 -0.629 -0.493 -1.324
C5 -0.629 0.553 2.139
C6 -0.629 0.553 -2.139
H7 -1.250 -1.374 1.413
H8 -1.250 -1.374 -1.413
H9 -1.318 0.618 2.969
H10 -1.318 0.618 -2.969
H11 0.060 1.369 1.957
H12 0.060 1.369 -1.957

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.52571.81931.81932.70662.70662.48652.48653.72843.72842.79062.7906
O21.52572.67382.67382.87862.87863.64253.64253.94883.94882.36522.3652
C31.81932.67382.64851.32613.61801.08242.94242.10044.48732.08383.8352
C41.81932.67382.64853.61801.32612.94241.08244.48732.10043.83522.0838
C52.70662.87861.32613.61804.27862.15174.08941.08045.15461.08334.2333
C62.70662.87863.61801.32614.27864.08942.15175.15461.08044.23331.0833
H72.48653.64251.08242.94242.15174.08942.82652.52824.81383.08894.5392
H82.48653.64252.94241.08244.08942.15172.82654.81382.52824.53923.0889
H93.72843.94882.10044.48731.08045.15462.52824.81385.93711.86775.1698
H103.72843.94884.48732.10045.15461.08044.81382.52825.93715.16981.8677
H112.79062.36522.08383.83521.08334.23333.08894.53921.86775.16983.9142
H122.79062.36523.83522.08384.23331.08334.53923.08895.16981.86773.9142

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 117.901 S1 C3 H7 115.592
S1 C4 C6 117.901 S1 C4 H8 115.592
O2 S1 C3 105.803 O2 S1 C4 105.803
C3 S1 C4 93.423 C3 C5 H9 121.239
C3 C5 H11 119.396 C4 C6 H10 121.239
C4 C6 H12 119.396 C5 C3 H7 126.305
C6 C4 H8 126.305 H9 C5 H11 119.350
H10 C6 H12 119.350
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability