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

using model chemistry: LSDA/STO-3G

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/STO-3G
 hartrees
Energy at 0K-619.606174
Energy at 298.15K-619.612757
Nuclear repulsion energy290.728159
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/STO-3G
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' 3502 3136 13.86      
2 A' 3454 3093 41.97      
3 A' 2653 2376 81.08      
4 A' 1798 1610 15.98      
5 A' 1577 1413 28.44      
6 A' 1339 1199 20.67      
7 A' 1212 1085 36.96      
8 A' 994 890 5.54      
9 A' 954 854 0.75      
10 A' 924 827 5.80      
11 A' 727 651 16.07      
12 A' 722 646 28.16      
13 A' 566 507 5.84      
14 A' 525 470 9.23      
15 A' 283 253 0.38      
16 A' 143 128 0.06      
17 A" 3501 3135 27.44      
18 A" 3454 3093 10.87      
19 A" 2580 2310 167.50      
20 A" 1786 1600 26.39      
21 A" 1464 1311 190.31      
22 A" 1256 1125 31.87      
23 A" 1177 1054 9.95      
24 A" 985 882 2.70      
25 A" 953 853 0.07      
26 A" 676 606 12.76      
27 A" 609 545 12.78      
28 A" 573 513 7.02      
29 A" 468 419 41.61      
30 A" 230 206 1.70      

Unscaled Zero Point Vibrational Energy (zpe) 20542.0 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 18395.3 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/STO-3G
ABC
0.14630 0.08101 0.08057

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.675 -0.678 0.000
O2 1.087 0.927 0.000
C3 -0.627 -0.554 1.418
C4 -0.627 -0.554 -1.418
C5 -0.627 0.689 1.832
C6 -0.627 0.689 -1.832
H7 -1.145 -1.482 1.681
H8 -1.145 -1.482 -1.681
H9 -1.232 1.141 2.625
H10 -1.232 1.141 -2.625
H11 0.155 1.249 1.148
H12 0.155 1.249 -1.148

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.65711.92861.92862.63062.63062.60502.60503.71923.71922.30242.3024
O21.65712.67182.67182.51992.51993.68943.68943.50853.50851.51301.5130
C31.92862.67182.83531.31003.47941.09533.27632.16664.42471.98343.2314
C41.92862.67182.83533.47941.31003.27631.09534.42472.16663.23141.9834
C52.63062.51991.31003.47943.66442.23694.16251.09454.52041.18043.1312
C62.63062.51993.47941.31003.66444.16252.23694.52041.09453.13121.1804
H72.60503.68941.09533.27632.23694.16253.36272.78845.04263.07134.1415
H82.60503.68943.27631.09534.16252.23693.36275.04262.78844.14153.0713
H93.71923.50852.16664.42471.09454.52042.78845.04265.24942.02874.0206
H103.71923.50854.42472.16664.52041.09455.04262.78845.24944.02062.0287
H112.30241.51301.98343.23141.18043.13123.07134.14152.02874.02062.2954
H122.30241.51303.23141.98343.13121.18044.14153.07134.02062.02872.2954

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 107.084 S1 C3 H7 116.224
S1 C4 C6 107.084 S1 C4 H8 116.224
O2 S1 C3 96.045 O2 S1 C4 96.045
C3 S1 C4 94.625 C3 C5 H9 128.369
C3 C5 H11 105.459 C4 C6 H10 128.369
C4 C6 H12 105.459 C5 C3 H7 136.682
C6 C4 H8 136.682 H9 C5 H11 126.156
H10 C6 H12 126.156
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.475      
2 O -0.282      
3 C -0.191      
4 C -0.191      
5 C -0.223      
6 C -0.223      
7 H 0.102      
8 H 0.102      
9 H 0.101      
10 H 0.101      
11 H 0.114      
12 H 0.114      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.578 -1.997 0.000 2.079
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.657 -0.571 0.000
y -0.571 -37.516 0.000
z 0.000 0.000 -38.772
Traceless
 xyz
x -1.513 -0.571 0.000
y -0.571 1.698 0.000
z 0.000 0.000 -0.185
Polar
3z2-r2-0.370
x2-y2-2.141
xy-0.571
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.541 0.449 0.000
y 0.449 5.391 0.000
z 0.000 0.000 6.265


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