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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: M06-2X/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 M06-2X/6-311G*
 hartrees
Energy at 0K-437.438300
Energy at 298.15K-437.439695
HF Energy-437.438300
Nuclear repulsion energy44.946965
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 M06-2X/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 3110 3110 25.65      
2 A1 1528 1528 5.89      
3 A1 1137 1137 14.88      
4 B1 1052 1052 59.37      
5 B2 3201 3201 6.74      
6 B2 1027 1027 10.51      

Unscaled Zero Point Vibrational Energy (zpe) 5527.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5527.8 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 M06-2X/6-311G*
ABC
9.81161 0.59577 0.56167

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.583
C2 0.000 0.000 -1.021
H3 0.000 0.923 -1.598
H4 0.000 -0.923 -1.598

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60362.36842.3684
C21.60361.08901.0890
H32.36841.08901.8465
H42.36841.08901.8465

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.024 S1 C2 H4 122.024
H3 C2 H4 115.952
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.038      
2 C -0.548      
3 H 0.255      
4 H 0.255      


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 -1.758 1.758
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.984 0.000 0.000
y 0.000 -20.687 0.000
z 0.000 0.000 -17.539
Traceless
 xyz
x -0.870 0.000 0.000
y 0.000 -1.926 0.000
z 0.000 0.000 2.796
Polar
3z2-r25.592
x2-y20.703
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.979 0.000 0.000
y 0.000 2.649 0.000
z 0.000 0.000 6.168


<r2> (average value of r2) Å2
<r2> 30.619
(<r2>)1/2 5.533