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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: HSEh1PBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-437.277494
Energy at 298.15K-437.278881
HF Energy-437.277494
Nuclear repulsion energy44.744784
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 HSEh1PBE/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 A1 3103 2962 25.73      
2 A1 1508 1440 6.15      
3 A1 1109 1059 13.21      
4 B1 1038 991 54.97      
5 B2 3194 3049 5.62      
6 B2 1017 971 7.29      

Unscaled Zero Point Vibrational Energy (zpe) 5483.7 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 5235.9 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 HSEh1PBE/6-31+G**
ABC
9.78142 0.58996 0.55640

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

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 -1.026
H3 0.000 0.925 -1.607
H4 0.000 -0.925 -1.607

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61132.37952.3795
C21.61131.09211.0921
H32.37951.09211.8494
H42.37951.09211.8494

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.150 S1 C2 H4 122.150
H3 C2 H4 115.700
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.112      
2 C -0.270      
3 H 0.191      
4 H 0.191      


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 -1.885 1.885
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.817 0.000 0.000
y 0.000 -20.497 0.000
z 0.000 0.000 -17.331
Traceless
 xyz
x -0.903 0.000 0.000
y 0.000 -1.923 0.000
z 0.000 0.000 2.826
Polar
3z2-r25.652
x2-y20.680
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.535 0.000 0.000
y 0.000 3.448 0.000
z 0.000 0.000 6.418


<r2> (average value of r2) Å2
<r2> 30.675
(<r2>)1/2 5.538