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

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-628.143571
Energy at 298.15K-628.149837
Nuclear repulsion energy289.020775
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 CCD/6-31+G**
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' 3335 3142 0.46      
2 A' 3265 3077 6.50      
3 A' 3230 3044 2.16      
4 A' 1713 1615 1.88      
5 A' 1455 1371 11.03      
6 A' 1320 1244 0.76      
7 A' 1091 1028 85.91      
8 A' 1037 977 29.31      
9 A' 1007 949 67.18      
10 A' 966 911 9.23      
11 A' 725 683 63.83      
12 A' 662 624 10.84      
13 A' 501 472 0.78      
14 A' 309 291 2.70      
15 A' 211 199 3.52      
16 A' 94 88 0.82      
17 A" 3334 3142 1.20      
18 A" 3261 3073 2.86      
19 A" 3230 3043 4.14      
20 A" 1705 1606 5.73      
21 A" 1451 1367 1.90      
22 A" 1304 1228 8.46      
23 A" 1030 971 0.80      
24 A" 1001 944 50.63      
25 A" 964 909 1.80      
26 A" 688 648 13.21      
27 A" 572 539 5.07      
28 A" 489 460 11.65      
29 A" 259 244 9.37      
30 A" 153 144 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 20180.8 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 19016.4 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 CCD/6-31+G**
ABC
0.16695 0.07398 0.06550

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.589 -0.506 0.000
O2 1.280 0.841 0.000
C3 -0.612 -0.485 1.333
C4 -0.612 -0.485 -1.333
C5 -0.612 0.514 2.217
C6 -0.612 0.514 -2.217
H7 -1.261 -1.350 1.386
H8 -1.261 -1.350 -1.386
H9 -1.305 0.520 3.047
H10 -1.305 0.520 -3.047
H11 0.079 1.339 2.109
H12 0.079 1.339 -2.109

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.51331.79461.79462.71952.71952.46112.46113.73113.73112.84762.8476
O21.51332.66722.66722.93282.93283.63043.63044.00854.00852.47742.4774
C31.79462.66722.66621.33323.68761.08352.92612.10354.54652.09873.9560
C41.79462.66722.66623.68761.33322.92611.08354.54652.10353.95602.0987
C52.71952.93281.33323.68764.43352.14184.10761.08115.30871.08204.4575
C62.71952.93283.68761.33324.43354.10762.14185.30871.08114.45751.0820
H72.46113.63041.08352.92612.14184.10762.77102.50174.81073.09084.6087
H82.46113.63042.92611.08354.10762.14182.77104.81072.50174.60873.0908
H93.73114.00852.10354.54651.08115.30872.50174.81076.09311.86205.4005
H103.73114.00854.54652.10355.30871.08114.81072.50176.09315.40051.8620
H112.84762.47742.09873.95601.08204.45753.09084.60871.86205.40054.2177
H122.84762.47743.95602.09874.45751.08204.60873.09085.40051.86204.2177

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 120.076 S1 C3 H7 115.315
S1 C4 C6 120.076 S1 C4 H8 115.315
O2 S1 C3 107.172 O2 S1 C4 107.172
C3 S1 C4 95.951 C3 C5 H9 120.859
C3 C5 H11 120.329 C4 C6 H10 120.859
C4 C6 H12 120.329 C5 C3 H7 124.497
C6 C4 H8 124.497 H9 C5 H11 118.810
H10 C6 H12 118.810
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability