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

using model chemistry: SVWN/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 SVWN/6-31+G**
 hartrees
Energy at 0K-627.059515
Energy at 298.15K-627.065552
HF Energy-627.059515
Nuclear repulsion energy290.973121
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 SVWN/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' 3185 3138 0.93      
2 A' 3129 3082 1.55      
3 A' 3067 3022 3.89      
4 A' 1646 1622 4.40      
5 A' 1329 1309 21.17      
6 A' 1208 1190 0.84      
7 A' 1091 1074 92.73      
8 A' 957 943 19.80      
9 A' 946 932 41.26      
10 A' 912 898 12.86      
11 A' 684 674 75.69      
12 A' 624 615 4.74      
13 A' 489 482 0.31      
14 A' 298 294 1.53      
15 A' 195 192 2.74      
16 A' 97 95 0.55      
17 A" 3185 3137 0.37      
18 A" 3126 3079 0.50      
19 A" 3067 3021 1.99      
20 A" 1636 1612 15.90      
21 A" 1324 1304 8.74      
22 A" 1189 1171 6.04      
23 A" 947 933 10.91      
24 A" 928 914 56.78      
25 A" 907 893 1.12      
26 A" 633 624 4.72      
27 A" 551 543 8.69      
28 A" 468 461 7.11      
29 A" 246 243 7.32      
30 A" 179 176 1.04      

Unscaled Zero Point Vibrational Energy (zpe) 19120.1 cm-1
Scaled (by 0.9851) Zero Point Vibrational Energy (zpe) 18835.3 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 SVWN/6-31+G**
ABC
0.16671 0.07627 0.06787

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.617 -0.529 0.000
O2 1.230 0.863 0.000
C3 -0.617 -0.512 1.324
C4 -0.617 -0.512 -1.324
C5 -0.617 0.546 2.121
C6 -0.617 0.546 -2.121
H7 -1.232 -1.416 1.419
H8 -1.232 -1.416 -1.419
H9 -1.296 0.620 2.976
H10 -1.296 0.620 -2.976
H11 0.080 1.370 1.907
H12 0.080 1.370 -1.907

Atom - Atom Distances (Å)
  S1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
S11.52101.80991.80992.67862.67862.49302.49303.71943.71942.74462.7446
O21.52102.65652.65652.83042.83043.64213.64213.91143.91142.28452.2845
C31.80992.65652.64801.32453.60351.09672.95252.11434.49802.09043.8042
C41.80992.65652.64803.60351.32452.95251.09674.49802.11433.80422.0904
C52.67862.83041.32453.60354.24132.17204.09311.09455.14231.10064.1703
C62.67862.83043.60351.32454.24134.09312.17205.14231.09454.17031.1006
H72.49303.64211.09672.95252.17204.09312.83782.56334.84373.11774.5328
H82.49303.64212.95251.09674.09312.17202.83784.84372.56334.53283.1177
H93.71943.91142.11434.49801.09455.14232.56334.84375.95221.89735.1290
H103.71943.91144.49802.11435.14231.09454.84372.56335.95225.12901.8973
H112.74462.28452.09043.80421.10064.17033.11774.53281.89735.12903.8149
H122.74462.28453.80422.09044.17031.10064.53283.11775.12901.89733.8149

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 116.579 S1 C3 H7 115.944
S1 C4 C6 116.579 S1 C4 H8 115.944
O2 S1 C3 105.460 O2 S1 C4 105.460
C3 S1 C4 94.031 C3 C5 H9 121.582
C3 C5 H11 118.803 C4 C6 H10 121.582
C4 C6 H12 118.803 C5 C3 H7 127.311
C6 C4 H8 127.311 H9 C5 H11 119.615
H10 C6 H12 119.615
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.653      
2 O -0.680      
3 C -0.263      
4 C -0.263      
5 C -0.317      
6 C -0.317      
7 H 0.195      
8 H 0.195      
9 H 0.181      
10 H 0.181      
11 H 0.217      
12 H 0.217      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.891 -1.947 0.000 3.486
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.278 0.076 0.000
y 0.076 -42.880 0.000
z 0.000 0.000 -38.203
Traceless
 xyz
x -5.736 0.076 0.000
y 0.076 -0.640 0.000
z 0.000 0.000 6.376
Polar
3z2-r212.752
x2-y2-3.397
xy0.076
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.019 0.663 0.000
y 0.663 10.150 0.000
z 0.000 0.000 14.094


<r2> (average value of r2) Å2
<r2> 191.385
(<r2>)1/2 13.834