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

using model chemistry: B3LYP/Sadlej_pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/Sadlej_pVTZ
 hartrees
Energy at 0K-399.417302
Energy at 298.15K-399.418405
HF Energy-399.417302
Nuclear repulsion energy12.735672
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 B3LYP/Sadlej_pVTZ
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 2631 2556 0.38      
2 A1 1195 1161 0.25      
3 B2 2648 2573 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 3236.7 cm-1
Scaled (by 0.9717) Zero Point Vibrational Energy (zpe) 3145.1 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 B3LYP/Sadlej_pVTZ
ABC
10.03238 8.71938 4.66496

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/Sadlej_pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.105
H2 0.000 0.979 -0.837
H3 0.000 -0.979 -0.837

Atom - Atom Distances (Å)
  S1 H2 H3
S11.35841.3584
H21.35841.9587
H31.35841.9587

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 92.266
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Sadlej_pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.288      
2 H 0.144      
3 H 0.144      


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 -1.007 1.007
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.848 0.000 0.000
y 0.000 -12.422 0.000
z 0.000 0.000 -13.658
Traceless
 xyz
x -3.807 0.000 0.000
y 0.000 2.830 0.000
z 0.000 0.000 0.977
Polar
3z2-r21.954
x2-y2-4.425
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.845 0.000 0.000
y 0.000 3.771 0.000
z 0.000 0.000 3.759


<r2> (average value of r2) Å2
<r2> 12.431
(<r2>)1/2 3.526