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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-399.391383
Energy at 298.15K-399.392486
HF Energy-399.391383
Nuclear repulsion energy12.813058
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 2654 2654 9.48 148.47 0.22 0.36
2 A1 1204 1204 4.48 44.56 0.72 0.84
3 B2 2678 2678 11.75 109.53 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3267.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3267.8 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 B97D3/6-31G**
ABC
10.14685 8.83170 4.72185

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 0.104
H2 0.000 0.973 -0.832
H3 0.000 -0.973 -0.832

Atom - Atom Distances (Å)
  S1 H2 H3
S11.35021.3502
H21.35021.9463
H31.35021.9463

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 92.225
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 -0.178      
2 H 0.089      
3 H 0.089      


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 -1.411 1.411
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.381 0.000 0.000
y 0.000 -12.079 0.000
z 0.000 0.000 -13.350
Traceless
 xyz
x -3.666 0.000 0.000
y 0.000 2.787 0.000
z 0.000 0.000 0.879
Polar
3z2-r21.759
x2-y2-4.302
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.669 0.000 0.000
y 0.000 2.606 0.000
z 0.000 0.000 2.362


<r2> (average value of r2) Å2
<r2> 12.156
(<r2>)1/2 3.487