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

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-627.531236
Energy at 298.15K-627.537370
Nuclear repulsion energy279.671192
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 CID/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' 3341 3124 1.01      
2 A' 3311 3096 5.33      
3 A' 3240 3030 6.06      
4 A' 1755 1641 2.62      
5 A' 1493 1396 23.65      
6 A' 1360 1271 6.46      
7 A' 1093 1023 57.57      
8 A' 1090 1019 22.18      
9 A' 1030 963 13.47      
10 A' 770 720 4.48      
11 A' 739 691 72.40      
12 A' 636 595 1.44      
13 A' 473 443 1.46      
14 A' 286 268 6.79      
15 A' 202 189 6.00      
16 A' 89 83 1.29      
17 A" 3340 3124 3.04      
18 A" 3308 3093 6.07      
19 A" 3239 3029 5.24      
20 A" 1745 1632 8.90      
21 A" 1490 1394 2.38      
22 A" 1340 1253 32.09      
23 A" 1090 1019 35.25      
24 A" 1078 1008 18.33      
25 A" 1026 960 16.57      
26 A" 660 617 5.76      
27 A" 623 582 8.88      
28 A" 457 428 5.51      
29 A" 246 230 15.79      
30 A" 142 133 0.59      

Unscaled Zero Point Vibrational Energy (zpe) 20344.5 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 19026.2 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 CID/6-31G
ABC
0.15093 0.07090 0.06396

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.580 -0.597 0.000
O2 1.337 0.925 0.000
C3 -0.625 -0.499 1.408
C4 -0.625 -0.499 -1.408
C5 -0.625 0.569 2.197
C6 -0.625 0.569 -2.197
H7 -1.250 -1.375 1.511
H8 -1.250 -1.375 -1.511
H9 -1.296 0.641 3.044
H10 -1.296 0.641 -3.044
H11 0.057 1.389 2.004
H12 0.057 1.389 -2.004

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.69961.85561.85562.76332.76332.49722.49723.78373.78372.86932.8693
O21.69962.80342.80342.96672.96673.77703.77704.03474.03472.42272.4227
C31.85562.80342.81701.32773.76051.08153.11132.10394.64502.09413.9592
C41.85562.80342.81703.76051.32773.11131.08154.64502.10393.95922.0941
C52.76332.96671.32773.76054.39422.15484.23301.08325.28441.08394.3342
C62.76332.96673.76051.32774.39424.23302.15485.28441.08324.33421.0839
H72.49723.77701.08153.11132.15484.23303.02112.53384.98133.09774.6587
H82.49723.77703.11131.08154.23302.15483.02114.98132.53384.65873.0977
H93.78374.03472.10394.64501.08325.28442.53384.98136.08811.86345.2794
H103.78374.03474.64502.10395.28441.08324.98132.53386.08815.27941.8634
H112.86932.42272.09413.95921.08394.33423.09774.65871.86345.27944.0077
H122.86932.42273.95922.09414.33421.08394.65873.09775.27941.86344.0077

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 119.548 S1 C3 H7 113.855
S1 C4 C6 119.548 S1 C4 H8 113.855
O2 S1 C3 104.012 O2 S1 C4 104.012
C3 S1 C4 98.761 C3 C5 H9 121.203
C3 C5 H11 120.197 C4 C6 H10 121.203
C4 C6 H12 120.197 C5 C3 H7 126.565
C6 C4 H8 126.565 H9 C5 H11 118.600
H10 C6 H12 118.600
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability