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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: LSDA/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 LSDA/6-31G*
 hartrees
Energy at 0K-436.174258
Energy at 298.15K-436.175623
HF Energy-436.174258
Nuclear repulsion energy44.627588
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 LSDA/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 3010 2953 24.90      
2 A1 1458 1431 7.05      
3 A1 1092 1072 11.82      
4 B1 986 968 55.55      
5 B2 3095 3037 7.26      
6 B2 984 966 9.84      

Unscaled Zero Point Vibrational Energy (zpe) 5312.4 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 5213.0 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 LSDA/6-31G*
ABC
9.61048 0.58809 0.55418

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.587
C2 0.000 0.000 -1.026
H3 0.000 0.933 -1.615
H4 0.000 -0.933 -1.615

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61252.39082.3908
C21.61251.10311.1031
H32.39081.10311.8657
H42.39081.10311.8657

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.257 S1 C2 H4 122.257
H3 C2 H4 115.486
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.014      
2 C -0.416      
3 H 0.215      
4 H 0.215      


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 -1.816 1.816
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.422 0.000 0.000
y 0.000 -20.072 0.000
z 0.000 0.000 -17.042
Traceless
 xyz
x -0.865 0.000 0.000
y 0.000 -1.840 0.000
z 0.000 0.000 2.704
Polar
3z2-r25.409
x2-y20.650
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.956 0.000 0.000
y 0.000 2.878 0.000
z 0.000 0.000 5.825


<r2> (average value of r2) Å2
<r2> 30.546
(<r2>)1/2 5.527