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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: TPSSh/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at TPSSh/6-31G**
 hartrees
Energy at 0K-437.467127
Energy at 298.15K-437.468511
HF Energy-437.467127
Nuclear repulsion energy44.606807
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 TPSSh/6-31G**
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 3085 2957 32.48      
2 A1 1524 1461 9.95      
3 A1 1095 1049 15.01      
4 B1 1035 992 47.47      
5 B2 3172 3041 11.94      
6 B2 1016 974 5.80      

Unscaled Zero Point Vibrational Energy (zpe) 5463.2 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 5237.6 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 TPSSh/6-31G**
ABC
9.79414 0.58565 0.55261

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.588
C2 0.000 0.000 -1.030
H3 0.000 0.924 -1.612
H4 0.000 -0.924 -1.612

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61762.38542.3854
C21.61761.09191.0919
H32.38541.09191.8482
H42.38541.09191.8482

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.185 S1 C2 H4 122.185
H3 C2 H4 115.629
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.027      
2 C -0.312      
3 H 0.169      
4 H 0.169      


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 -1.934 1.934
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.969 0.000 0.000
y 0.000 2.828 0.000
z 0.000 0.000 5.891


<r2> (average value of r2) Å2
<r2> 30.559
(<r2>)1/2 5.528