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

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-627.652496
Energy at 298.15K-627.658275
Nuclear repulsion energy275.964442
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 QCISD/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' 3224 3107 1.45      
2 A' 3198 3082 6.39      
3 A' 3124 3010 4.61      
4 A' 1659 1599 4.51      
5 A' 1439 1387 21.71      
6 A' 1294 1247 8.48      
7 A' 1036 998 1.77      
8 A' 1016 979 69.76      
9 A' 949 915 1.32      
10 A' 745 718 9.43      
11 A' 676 651 65.95      
12 A' 562 542 0.74      
13 A' 449 433 1.98      
14 A' 270 260 4.74      
15 A' 194 187 4.54      
16 A' 84 81 0.71      
17 A" 3224 3106 3.93      
18 A" 3196 3080 4.33      
19 A" 3124 3010 7.11      
20 A" 1652 1592 12.17      
21 A" 1436 1384 1.41      
22 A" 1274 1228 34.41      
23 A" 1026 989 0.03      
24 A" 1011 975 54.13      
25 A" 947 913 3.60      
26 A" 586 565 16.51      
27 A" 564 543 0.07      
28 A" 429 413 2.02      
29 A" 233 225 13.11      
30 A" 139 134 0.54      

Unscaled Zero Point Vibrational Energy (zpe) 19379.2 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 18673.8 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 QCISD/6-31G
ABC
0.14282 0.07006 0.06310

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.605 -0.617 0.000
O2 1.377 0.920 0.000
C3 -0.649 -0.505 1.420
C4 -0.649 -0.505 -1.420
C5 -0.649 0.594 2.192
C6 -0.649 0.594 -2.192
H7 -1.280 -1.389 1.522
H8 -1.280 -1.389 -1.522
H9 -1.331 0.700 3.038
H10 -1.331 0.700 -3.038
H11 0.049 1.409 1.978
H12 0.049 1.409 -1.978

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.71951.89811.89812.80072.80072.54322.54323.83593.83592.88582.8858
O21.71952.85512.85513.00243.00243.83503.83504.07574.07572.43232.4323
C31.89812.85512.84011.34313.77551.09083.13642.12964.66832.11283.9624
C41.89812.85512.84013.77551.34313.13641.09084.66832.12963.96242.1128
C52.80073.00241.34313.77554.38372.18624.25751.09215.27541.09424.3060
C62.80073.00243.77551.34314.38374.25752.18625.27541.09214.30601.0942
H72.54323.83501.09083.13642.18624.25753.04472.58165.01653.13134.6745
H82.54323.83503.13641.09084.25752.18623.04475.01652.58164.67453.1313
H93.83594.07572.12964.66831.09215.27542.58165.01656.07651.87925.2510
H103.83594.07574.66832.12965.27541.09215.01652.58166.07655.25101.8792
H112.88582.43232.11283.96241.09424.30603.13134.67451.87925.25103.9565
H122.88582.43233.96242.11284.30601.09424.67453.13135.25101.87923.9565

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 118.557 S1 C3 H7 113.864
S1 C4 C6 118.557 S1 C4 H8 113.864
O2 S1 C3 104.118 O2 S1 C4 104.118
C3 S1 C4 96.861 C3 C5 H9 121.637
C3 C5 H11 119.841 C4 C6 H10 121.637
C4 C6 H12 119.841 C5 C3 H7 127.553
C6 C4 H8 127.553 H9 C5 H11 118.522
H10 C6 H12 118.522
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability