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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: wB97X-D/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/cc-pCVTZ
 hartrees
Energy at 0K-437.479252
Energy at 298.15K 
HF Energy-437.479252
Nuclear repulsion energy45.056769
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 wB97X-D/cc-pCVTZ
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 3086 3086 28.22      
2 A1 1503 1503 3.01      
3 A1 1116 1116 15.27      
4 B1 1048 1048 41.91      
5 B2 3174 3174 5.28      
6 B2 1011 1011 2.13      

Unscaled Zero Point Vibrational Energy (zpe) 5469.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5469.2 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 wB97X-D/cc-pCVTZ
ABC
9.85265 0.59879 0.56449

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.581
C2 0.000 0.000 -1.018
H3 0.000 0.921 -1.596
H4 0.000 -0.921 -1.596

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.59932.36372.3637
C21.59931.08731.0873
H32.36371.08731.8427
H42.36371.08731.8427

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.079 S1 C2 H4 122.079
H3 C2 H4 115.843
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.092      
2 C -0.169      
3 H 0.131      
4 H 0.131      


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 -1.786 1.786
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.535 0.000 0.000
y 0.000 -20.135 0.000
z 0.000 0.000 -17.021
Traceless
 xyz
x -0.957 0.000 0.000
y 0.000 -1.857 0.000
z 0.000 0.000 2.814
Polar
3z2-r25.628
x2-y20.600
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.781 0.000 0.000
y 0.000 3.397 0.000
z 0.000 0.000 6.346


<r2> (average value of r2) Å2
<r2> 30.215
(<r2>)1/2 5.497