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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: HF/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/cc-pCVDZ
 hartrees
Energy at 0K-436.548954
Energy at 298.15K-436.550380
HF Energy-436.548954
Nuclear repulsion energy45.245737
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 HF/cc-pCVDZ
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 3254 2982 26.04      
2 A1 1608 1473 5.07      
3 A1 1178 1079 37.59      
4 B1 1147 1051 39.28      
5 B2 3352 3072 4.03      
6 B2 1070 980 2.05      

Unscaled Zero Point Vibrational Energy (zpe) 5804.0 cm-1
Scaled (by 0.9163) Zero Point Vibrational Energy (zpe) 5318.2 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 HF/cc-pCVDZ
ABC
9.89446 0.60429 0.56950

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pCVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.579
C2 0.000 0.000 -1.013
H3 0.000 0.919 -1.591
H4 0.000 -0.919 -1.591

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.59122.35642.3564
C21.59121.08621.0862
H32.35641.08621.8388
H42.35641.08621.8388

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.175 S1 C2 H4 122.175
H3 C2 H4 115.651
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pCVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.236      
2 C 0.062      
3 H 0.087      
4 H 0.087      


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 -2.070 2.070
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.908 0.000 0.000
y 0.000 -20.543 0.000
z 0.000 0.000 -16.948
Traceless
 xyz
x -1.162 0.000 0.000
y 0.000 -2.115 0.000
z 0.000 0.000 3.277
Polar
3z2-r26.554
x2-y20.636
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.491 0.000 0.000
y 0.000 3.122 0.000
z 0.000 0.000 6.209


<r2> (average value of r2) Å2
<r2> 30.213
(<r2>)1/2 5.497