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

using model chemistry: PBEPBE/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 PBEPBE/Sadlej_pVTZ
 hartrees
Energy at 0K-399.219760
Energy at 298.15K-399.220858
HF Energy-399.219760
Nuclear repulsion energy12.650836
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 PBEPBE/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 2583 2570 0.20      
2 A1 1148 1142 0.06      
3 B2 2602 2589 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 3166.5 cm-1
Scaled (by 0.9949) Zero Point Vibrational Energy (zpe) 3150.4 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 PBEPBE/Sadlej_pVTZ
ABC
9.74597 8.72520 4.60369

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.106
H2 0.000 0.979 -0.849
H3 0.000 -0.979 -0.849

Atom - Atom Distances (Å)
  S1 H2 H3
S11.36781.3678
H21.36781.9581
H31.36781.9581

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 91.418
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Sadlej_pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.427      
2 H 0.214      
3 H 0.214      


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 -1.003 1.003
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.858 0.000 0.000
y 0.000 -12.447 0.000
z 0.000 0.000 -13.586
Traceless
 xyz
x -3.841 0.000 0.000
y 0.000 2.775 0.000
z 0.000 0.000 1.066
Polar
3z2-r22.133
x2-y2-4.411
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.965 0.000 0.000
y 0.000 3.841 0.000
z 0.000 0.000 3.854


<r2> (average value of r2) Å2
<r2> 12.468
(<r2>)1/2 3.531