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All results from a given calculation for H2S (Hydrogen sulfide)

using model chemistry: B97D3/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-31G
 hartrees
Energy at 0K-399.357343
Energy at 298.15K-399.358442
HF Energy-399.357343
Nuclear repulsion energy12.510924
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 B97D3/6-31G
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 2459 2459 55.07 183.92 0.25 0.40
2 A1 1177 1177 9.63 63.72 0.71 0.83
3 B2 2499 2499 44.92 130.18 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3067.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3067.4 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 B97D3/6-31G
ABC
9.92157 8.23739 4.50069

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.105
H2 0.000 1.008 -0.841
H3 0.000 -1.008 -0.841

Atom - Atom Distances (Å)
  S1 H2 H3
S11.38251.3825
H21.38252.0152
H31.38252.0152

picture of Hydrogen sulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 S1 H3 93.576
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.147      
2 H 0.074      
3 H 0.074      


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 -1.793 1.793
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.541 0.000 0.000
y 0.000 -12.306 0.000
z 0.000 0.000 -13.766
Traceless
 xyz
x -3.505 0.000 0.000
y 0.000 2.848 0.000
z 0.000 0.000 0.658
Polar
3z2-r21.315
x2-y2-4.235
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.239 0.000 0.000
y 0.000 2.717 0.000
z 0.000 0.000 2.349


<r2> (average value of r2) Å2
<r2> 12.495
(<r2>)1/2 3.535