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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: HSEh1PBE/6-311G**

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/6-311G**
 hartrees
Energy at 0K-437.308648
Energy at 298.15K-437.310038
HF Energy-437.308648
Nuclear repulsion energy44.836865
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/6-311G**
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 3083 2961 31.28      
2 A1 1498 1439 5.42      
3 A1 1112 1068 16.07      
4 B1 1037 996 55.66      
5 B2 3174 3048 8.66      
6 B2 1016 975 11.06      

Unscaled Zero Point Vibrational Energy (zpe) 5459.4 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 5243.2 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/6-311G**
ABC
9.77832 0.59271 0.55884

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.584
C2 0.000 0.000 -1.024
H3 0.000 0.925 -1.602
H4 0.000 -0.925 -1.602

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60792.37382.3738
C21.60791.09081.0908
H32.37381.09081.8496
H42.37381.09081.8496

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.019 S1 C2 H4 122.019
H3 C2 H4 115.961
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.001      
2 C -0.338      
3 H 0.170      
4 H 0.170      


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 -1.829 1.829
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.849 0.000 0.000
y 0.000 -20.608 0.000
z 0.000 0.000 -17.479
Traceless
 xyz
x -0.805 0.000 0.000
y 0.000 -1.944 0.000
z 0.000 0.000 2.750
Polar
3z2-r25.499
x2-y20.759
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.024 0.000 0.000
y 0.000 2.659 0.000
z 0.000 0.000 6.204


<r2> (average value of r2) Å2
<r2> 30.653
(<r2>)1/2 5.537