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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-628.088665
Energy at 298.15K-628.094888
Nuclear repulsion energy288.650145
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' 3279 3123 0.82      
2 A' 3216 3062 7.86      
3 A' 3185 3033 1.66      
4 A' 1700 1619 1.26      
5 A' 1442 1373 12.59      
6 A' 1310 1247 0.65      
7 A' 1087 1035 54.35      
8 A' 1029 979 23.12      
9 A' 1002 955 56.13      
10 A' 956 911 11.09      
11 A' 721 687 67.25      
12 A' 654 623 6.09      
13 A' 504 479 1.46      
14 A' 313 298 2.55      
15 A' 214 204 3.15      
16 A' 90 86 0.60      
17 A" 3279 3123 1.99      
18 A" 3212 3059 4.93      
19 A" 3184 3032 3.72      
20 A" 1692 1611 1.64      
21 A" 1439 1370 4.21      
22 A" 1292 1231 9.45      
23 A" 1023 974 0.54      
24 A" 996 948 45.76      
25 A" 955 909 3.74      
26 A" 680 648 15.42      
27 A" 570 543 3.87      
28 A" 488 465 9.20      
29 A" 258 245 8.33      
30 A" 159 152 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 19964.2 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 19011.9 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
0.16454 0.07431 0.06577

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 0.589 -0.513 0.000
O2 1.297 0.828 0.000
C3 -0.617 -0.486 1.333
C4 -0.617 -0.486 -1.333
C5 -0.617 0.527 2.202
C6 -0.617 0.527 -2.202
H7 -1.269 -1.357 1.394
H8 -1.269 -1.357 -1.394
H9 -1.307 0.552 3.043
H10 -1.307 0.552 -3.043
H11 0.078 1.354 2.078
H12 0.078 1.354 -2.078

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.51621.79841.79842.71792.71792.47132.47133.74013.74012.84002.8400
O21.51622.67702.67702.93322.93323.64663.64664.01384.01382.46552.4655
C31.79842.67702.66671.33413.67781.08962.93622.11544.55002.10313.9377
C41.79842.67702.66673.67781.33412.93621.08964.55002.11543.93772.1031
C52.71792.93321.33413.67784.40472.15094.11151.08745.29011.08814.4146
C62.71792.93323.67781.33414.40474.11152.15095.29011.08744.41461.0881
H72.47133.64661.08962.93622.15094.11152.78762.52314.83003.10364.6062
H82.47133.64662.93621.08964.11152.15092.78764.83002.52314.60623.1036
H93.74014.01382.11544.55001.08745.29012.52314.83006.08501.86875.3647
H103.74014.01384.55002.11545.29011.08744.83002.52316.08505.36471.8687
H112.84002.46552.10313.93771.08814.41463.10364.60621.86875.36474.1558
H122.84002.46553.93772.10314.41461.08814.60623.10365.36471.86874.1558

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 119.636 S1 C3 H7 115.472
S1 C4 C6 119.636 S1 C4 H8 115.472
O2 S1 C3 107.421 O2 S1 C4 107.421
C3 S1 C4 95.703 C3 C5 H9 121.424
C3 C5 H11 120.171 C4 C6 H10 121.424
C4 C6 H12 120.171 C5 C3 H7 124.793
C6 C4 H8 124.793 H9 C5 H11 118.404
H10 C6 H12 118.404
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability