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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-627.611888
Energy at 298.15K-627.617700
Nuclear repulsion energy277.926554
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/SDD
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' 3263 3150 1.15      
2 A' 3217 3106 8.51      
3 A' 3131 3023 6.58      
4 A' 1606 1550 7.91      
5 A' 1420 1371 25.51      
6 A' 1278 1234 7.25      
7 A' 1012 977 2.12      
8 A' 988 954 94.24      
9 A' 868 838 19.10      
10 A' 815 787 46.05      
11 A' 650 627 70.40      
12 A' 556 537 3.35      
13 A' 466 450 1.36      
14 A' 281 271 7.30      
15 A' 205 198 4.35      
16 A' 93 89 1.23      
17 A" 3263 3150 3.37      
18 A" 3215 3104 7.54      
19 A" 3130 3022 9.25      
20 A" 1597 1542 24.90      
21 A" 1417 1367 0.23      
22 A" 1262 1218 30.71      
23 A" 1001 966 0.06      
24 A" 979 945 80.28      
25 A" 858 828 3.55      
26 A" 559 540 21.36      
27 A" 551 532 1.09      
28 A" 447 431 3.25      
29 A" 256 247 16.28      
30 A" 155 149 0.44      

Unscaled Zero Point Vibrational Energy (zpe) 19268.4 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 18599.8 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/SDD
ABC
0.14525 0.07069 0.06470

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.618 -0.616 0.000
O2 1.323 0.899 0.000
C3 -0.643 -0.513 1.411
C4 -0.643 -0.513 -1.411
C5 -0.643 0.613 2.170
C6 -0.643 0.613 -2.170
H7 -1.242 -1.416 1.556
H8 -1.242 -1.416 -1.556
H9 -1.322 0.723 3.020
H10 -1.322 0.723 -3.020
H11 0.041 1.430 1.916
H12 0.041 1.430 -1.916

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.67091.89541.89542.79512.79512.55332.55333.83133.83132.86212.8621
O21.67092.80162.80162.94272.94273.78893.78894.01854.01852.36572.3657
C31.89542.80162.82151.35783.75391.09293.15792.13954.64962.12103.9128
C41.89542.80162.82153.75391.35783.15791.09294.64962.13953.91282.1210
C52.79512.94271.35783.75394.34082.20234.28421.09315.23571.09624.2230
C62.79512.94273.75391.35784.34084.28422.20235.23571.09314.22301.0962
H72.55333.78891.09293.15792.20234.28423.11112.59305.05113.14244.6685
H82.55333.78893.15791.09294.28422.20233.11115.05112.59304.66853.1424
H93.83134.01852.13954.64961.09315.23572.59305.05116.03971.89155.1691
H103.83134.01854.64962.13955.23571.09315.05112.59306.03975.16911.8915
H112.86212.36572.12103.91281.09624.22303.14244.66851.89155.16913.8316
H122.86212.36573.91282.12104.22301.09624.66853.14245.16911.89153.8316

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 117.495 S1 C3 H7 114.721
S1 C4 C6 117.495 S1 C4 H8 114.721
O2 S1 C3 103.372 O2 S1 C4 103.372
C3 S1 C4 96.200 C3 C5 H9 121.230
C3 C5 H11 119.227 C4 C6 H10 121.230
C4 C6 H12 119.227 C5 C3 H7 127.625
C6 C4 H8 127.625 H9 C5 H11 119.536
H10 C6 H12 119.536
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability