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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: M06-2X/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 M06-2X/STO-3G
 hartrees
Energy at 0K-432.563076
Energy at 298.15K-432.564451
HF Energy-432.563076
Nuclear repulsion energy45.000232
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 M06-2X/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 3357 3357 1.54      
2 A1 1715 1715 3.18      
3 A1 1250 1250 6.94      
4 B1 1065 1065 21.35      
5 B2 3489 3489 7.77      
6 B2 1115 1115 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 5996.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5996.0 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 M06-2X/STO-3G
ABC
10.02662 0.59675 0.56323

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.583
C2 0.000 0.000 -1.011
H3 0.000 0.913 -1.628
H4 0.000 -0.913 -1.628

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.59422.39152.3915
C21.59421.10161.1016
H32.39151.10161.8266
H42.39151.10161.8266

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 124.000 S1 C2 H4 124.000
H3 C2 H4 111.999
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.123      
2 C -0.256      
3 H 0.067      
4 H 0.067      


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 -0.676 0.676
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.427 0.000 0.000
y 0.000 -17.391 0.000
z 0.000 0.000 -16.633
Traceless
 xyz
x 0.585 0.000 0.000
y 0.000 -0.861 0.000
z 0.000 0.000 0.276
Polar
3z2-r20.552
x2-y20.964
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.719 0.000 0.000
y 0.000 0.890 0.000
z 0.000 0.000 3.156


<r2> (average value of r2) Å2
<r2> 29.041
(<r2>)1/2 5.389