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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31G*
 hartrees
Energy at 0K-399.214924
Energy at 298.15K 
HF Energy-399.171495
Nuclear repulsion energy12.876621
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 B2PLYP=FULLultrafine/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 2745 2604 8.94 156.58 0.24 0.38
2 A1 1268 1203 5.55 45.93 0.72 0.83
3 B2 2767 2625 12.70 119.19 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3389.6 cm-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 3215.7 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 B2PLYP=FULLultrafine/6-31G*
ABC
10.40906 8.79841 4.76810

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/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 -0.822
H3 0.000 -0.975 -0.822

Atom - Atom Distances (Å)
  S1 H2 H3
S11.34341.3434
H21.34341.9499
H31.34341.9499

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 93.063
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.236      
2 H 0.118      
3 H 0.118      


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 -1.438 1.438
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.649 0.000 0.000
y 0.000 -12.244 0.000
z 0.000 0.000 -13.633
Traceless
 xyz
x -3.710 0.000 0.000
y 0.000 2.897 0.000
z 0.000 0.000 0.813
Polar
3z2-r21.626
x2-y2-4.405
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.614 0.000 0.000
y 0.000 2.569 0.000
z 0.000 0.000 2.266


<r2> (average value of r2) Å2
<r2> 12.272
(<r2>)1/2 3.503