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

using model chemistry: wB97X-D/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/Def2TZVPP
 hartrees
Energy at 0K-399.404979
Energy at 298.15K-399.406084
HF Energy-399.404979
Nuclear repulsion energy12.930138
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 wB97X-D/Def2TZVPP
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 2758 2634 0.08 148.45 0.13 0.22
2 A1 1219 1164 0.38 14.12 0.74 0.85
3 B2 2769 2645 0.18 87.37 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3372.8 cm-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 3221.7 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 wB97X-D/Def2TZVPP
ABC
10.42054 8.92731 4.80815

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.103
H2 0.000 0.968 -0.821
H3 0.000 -0.968 -0.821

Atom - Atom Distances (Å)
  S1 H2 H3
S11.33791.3379
H21.33791.9358
H31.33791.9358

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 92.678
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.226      
2 H 0.113      
3 H 0.113      


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 -1.129 1.129
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.397 0.000 0.000
y 0.000 -12.119 0.000
z 0.000 0.000 -13.398
Traceless
 xyz
x -3.638 0.000 0.000
y 0.000 2.779 0.000
z 0.000 0.000 0.860
Polar
3z2-r21.719
x2-y2-4.278
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.241 0.000 0.000
y 0.000 3.040 0.000
z 0.000 0.000 2.919


<r2> (average value of r2) Å2
<r2> 12.117
(<r2>)1/2 3.481