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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: wB97X-D/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/STO-3G
 hartrees
Energy at 0K-432.548365
Energy at 298.15K-432.549733
HF Energy-432.548365
Nuclear repulsion energy44.780575
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 wB97X-D/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 A1 3317 3317 0.37      
2 A1 1700 1700 2.79      
3 A1 1227 1227 7.52      
4 B1 1047 1047 21.01      
5 B2 3450 3450 10.15      
6 B2 1112 1112 0.21      

Unscaled Zero Point Vibrational Energy (zpe) 5926.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5926.3 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 wB97X-D/STO-3G
ABC
9.95311 0.59069 0.55760

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.586
C2 0.000 0.000 -1.017
H3 0.000 0.917 -1.634
H4 0.000 -0.917 -1.634

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60282.40172.4017
C21.60281.10501.1050
H32.40171.10501.8333
H42.40171.10501.8333

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 123.947 S1 C2 H4 123.947
H3 C2 H4 112.105
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.119      
2 C -0.263      
3 H 0.072      
4 H 0.072      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.702 0.702
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.438 0.000 0.000
y 0.000 -17.355 0.000
z 0.000 0.000 -16.561
Traceless
 xyz
x 0.519 0.000 0.000
y 0.000 -0.855 0.000
z 0.000 0.000 0.336
Polar
3z2-r20.672
x2-y20.916
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.697 0.000 0.000
y 0.000 0.891 0.000
z 0.000 0.000 3.132


<r2> (average value of r2) Å2
<r2> 29.201
(<r2>)1/2 5.404