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

using model chemistry: PBE1PBE/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBE1PBE/6-31G**
 hartrees
Energy at 0K-399.221973
Energy at 298.15K-399.223080
HF Energy-399.221973
Nuclear repulsion energy12.862150
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 PBE1PBE/6-31G**
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 2744 2615 6.80 156.77 0.24 0.38
2 A1 1254 1195 4.33 46.33 0.72 0.83
3 B2 2766 2636 9.82 118.99 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3382.1 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 3223.4 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 PBE1PBE/6-31G**
ABC
10.33448 8.81634 4.75762

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.103
H2 0.000 0.974 -0.824
H3 0.000 -0.974 -0.824

Atom - Atom Distances (Å)
  S1 H2 H3
S11.34501.3450
H21.34501.9479
H31.34501.9479

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 92.799
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.266      
2 H 0.133      
3 H 0.133      


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 -1.500 1.500
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.614 0.000 0.000
y 0.000 -12.140 0.000
z 0.000 0.000 -13.526
Traceless
 xyz
x -3.781 0.000 0.000
y 0.000 2.930 0.000
z 0.000 0.000 0.851
Polar
3z2-r21.702
x2-y2-4.474
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.636 0.000 0.000
y 0.000 2.570 0.000
z 0.000 0.000 2.285


<r2> (average value of r2) Å2
<r2> 12.229
(<r2>)1/2 3.497