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

using model chemistry: B3PW91/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-399.334346
Energy at 298.15K-399.335452
HF Energy-399.334346
Nuclear repulsion energy12.845192
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 B3PW91/6-31G*
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 2723 2605 8.61      
2 A1 1249 1195 4.54      
3 B2 2745 2626 12.05      

Unscaled Zero Point Vibrational Energy (zpe) 3358.3 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 3212.9 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 B3PW91/6-31G*
ABC
10.29002 8.80595 4.74516

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.103
H2 0.000 0.975 -0.826
H3 0.000 -0.975 -0.826

Atom - Atom Distances (Å)
  S1 H2 H3
S11.34681.3468
H21.34681.9491
H31.34681.9491

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 92.709
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.258      
2 H 0.129      
3 H 0.129      


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 -1.481 1.481
CHELPG        
AIM        
ESP 0.000 0.000 -1.624 1.624


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.565 0.000 0.000
y 0.000 -12.125 0.000
z 0.000 0.000 -13.488
Traceless
 xyz
x -3.758 0.000 0.000
y 0.000 2.901 0.000
z 0.000 0.000 0.857
Polar
3z2-r21.714
x2-y2-4.440
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.635 0.000 0.000
y 0.000 2.577 0.000
z 0.000 0.000 2.298


<r2> (average value of r2) Å2
<r2> 12.217
(<r2>)1/2 3.495