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

using model chemistry: B97D3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-31+G**
 hartrees
Energy at 0K-399.393232
Energy at 298.15K-399.394334
HF Energy-399.393232
Nuclear repulsion energy12.811531
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 B97D3/6-31+G**
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 2652 2607 8.87 159.30 0.16 0.28
2 A1 1200 1179 3.38 32.33 0.72 0.84
3 B2 2676 2630 9.12 117.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3264.1 cm-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 3207.9 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 B97D3/6-31+G**
ABC
10.16304 8.81526 4.72065

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.104
H2 0.000 0.974 -0.831
H3 0.000 -0.974 -0.831

Atom - Atom Distances (Å)
  S1 H2 H3
S11.35041.3504
H21.35041.9481
H31.35041.9481

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 92.324
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.179      
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 -1.420 1.420
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.846 0.000 0.000
y 0.000 -12.277 0.000
z 0.000 0.000 -13.611
Traceless
 xyz
x -3.902 0.000 0.000
y 0.000 2.951 0.000
z 0.000 0.000 0.951
Polar
3z2-r21.902
x2-y2-4.569
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.726 0.000 0.000
y 0.000 2.696 0.000
z 0.000 0.000 2.559


<r2> (average value of r2) Å2
<r2> 12.350
(<r2>)1/2 3.514