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

using model chemistry: LSDA/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at LSDA/6-311G**
 hartrees
Energy at 0K-627.134767
Energy at 298.15K-627.140924
Nuclear repulsion energy292.816782
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 LSDA/6-311G**
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' 3164 3126 1.17      
2 A' 3115 3077 1.07      
3 A' 3039 3001 5.14      
4 A' 1640 1619 4.04      
5 A' 1322 1305 26.58      
6 A' 1205 1190 1.08      
7 A' 1084 1071 85.90      
8 A' 961 950 44.29      
9 A' 947 936 5.40      
10 A' 915 904 10.55      
11 A' 683 675 85.34      
12 A' 618 610 2.37      
13 A' 506 500 0.72      
14 A' 307 303 2.08      
15 A' 217 215 2.44      
16 A' 104 102 0.53      
17 A" 3164 3125 0.67      
18 A" 3112 3074 0.52      
19 A" 3038 3001 3.47      
20 A" 1630 1610 11.08      
21 A" 1315 1299 10.25      
22 A" 1186 1171 5.39      
23 A" 953 941 22.77      
24 A" 924 913 48.53      
25 A" 910 899 3.21      
26 A" 616 608 5.66      
27 A" 554 547 11.25      
28 A" 474 468 7.76      
29 A" 268 265 8.28      
30 A" 180 178 1.40      

Unscaled Zero Point Vibrational Energy (zpe) 19075.1 cm-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 18840.5 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 LSDA/6-311G**
ABC
0.16093 0.07890 0.07103

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.601 -0.546 0.000
O2 1.273 0.799 0.000
C3 -0.620 -0.498 1.315
C4 -0.620 -0.498 -1.315
C5 -0.620 0.580 2.077
C6 -0.620 0.580 -2.077
H7 -1.243 -1.391 1.429
H8 -1.243 -1.391 -1.429
H9 -1.301 0.693 2.923
H10 -1.301 0.693 -2.923
H11 0.088 1.383 1.830
H12 0.088 1.383 -1.830

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.50361.79581.79582.65972.65972.48112.48113.70103.70102.70862.7086
O21.50362.64532.64532.81882.81883.62863.62863.89613.89612.25732.2573
C31.79582.64532.63061.31993.55931.09422.95222.11344.45462.07533.7331
C41.79582.64532.63063.55931.31992.95221.09424.45462.11343.73312.0753
C52.65972.81881.31993.55934.15362.16614.06981.09175.04701.09904.0511
C62.65972.81883.55931.31994.15364.06982.16615.04701.09174.05111.0990
H72.48113.62861.09422.95222.16614.06982.85802.56494.82553.10304.4822
H82.48113.62862.95221.09424.06982.16612.85804.82552.56494.48223.1030
H93.70103.89612.11344.45461.09175.04702.56494.82555.84551.89714.9996
H103.70103.89614.45462.11345.04701.09174.82552.56495.84554.99961.8971
H112.70862.25732.07533.73311.09904.05113.10304.48221.89714.99963.6604
H122.70862.25733.73312.07534.05111.09904.48223.10304.99961.89713.6604

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 116.382 S1 C3 H7 116.175
S1 C4 C6 116.382 S1 C4 H8 116.175
O2 S1 C3 106.255 O2 S1 C4 106.255
C3 S1 C4 94.179 C3 C5 H9 122.118
C3 C5 H11 117.885 C4 C6 H10 122.118
C4 C6 H12 117.885 C5 C3 H7 127.345
C6 C4 H8 127.345 H9 C5 H11 119.993
H10 C6 H12 119.993
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.678      
2 O -0.525      
3 C -0.362      
4 C -0.362      
5 C -0.232      
6 C -0.232      
7 H 0.181      
8 H 0.181      
9 H 0.159      
10 H 0.159      
11 H 0.179      
12 H 0.179      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.922 -1.754 0.000 3.408
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.921 -0.123 0.000
y -0.123 -41.965 0.000
z 0.000 0.000 -38.601
Traceless
 xyz
x -5.638 -0.123 0.000
y -0.123 0.295 0.000
z 0.000 0.000 5.342
Polar
3z2-r210.685
x2-y2-3.956
xy-0.123
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.942 0.576 0.000
y 0.576 9.405 0.000
z 0.000 0.000 12.474


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000