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

using model chemistry: B1B95/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/STO-3G
 hartrees
Energy at 0K-394.998214
Energy at 298.15K-394.999326
HF Energy-394.998214
Nuclear repulsion energy12.799469
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 B1B95/STO-3G
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 3012 2660 23.90 66.46 0.14 0.24
2 A1 1469 1297 13.89 22.09 0.75 0.86
3 B2 3062 2704 13.50 46.19 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3771.2 cm-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 3330.0 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 B1B95/STO-3G
ABC
9.89060 9.00263 4.71287

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.105
H2 0.000 0.964 -0.843
H3 0.000 -0.964 -0.843

Atom - Atom Distances (Å)
  S1 H2 H3
S11.35201.3520
H21.35201.9277
H31.35201.9277

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 90.943
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.026      
2 H -0.013      
3 H -0.013      


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 -1.067 1.067
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.235 0.000 0.000
y 0.000 -11.285 0.000
z 0.000 0.000 -11.899
Traceless
 xyz
x -1.643 0.000 0.000
y 0.000 1.282 0.000
z 0.000 0.000 0.361
Polar
3z2-r20.722
x2-y2-1.950
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.089 0.000 0.000
y 0.000 1.409 0.000
z 0.000 0.000 1.084


<r2> (average value of r2) Å2
<r2> 11.038
(<r2>)1/2 3.322