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

using model chemistry: B3LYP/TZVP

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/TZVP
 hartrees
Energy at 0K-399.418091
Energy at 298.15K-399.419195
HF Energy-399.418091
Nuclear repulsion energy12.815671
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/TZVP
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 2667 2575 3.27 161.07 0.18 0.31
2 A1 1210 1168 1.26 31.18 0.72 0.84
3 B2 2683 2590 4.17 116.22 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3279.8 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 3166.3 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/TZVP
ABC
10.23076 8.77453 4.72343

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.104
H2 0.000 0.976 -0.829
H3 0.000 -0.976 -0.829

Atom - Atom Distances (Å)
  S1 H2 H3
S11.34991.3499
H21.34991.9526
H31.34991.9526

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 92.646
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.186      
2 H 0.093      
3 H 0.093      


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 -1.329 1.329
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.670 0.000 0.000
y 0.000 -12.239 0.000
z 0.000 0.000 -13.574
Traceless
 xyz
x -3.764 0.000 0.000
y 0.000 2.883 0.000
z 0.000 0.000 0.881
Polar
3z2-r21.762
x2-y2-4.431
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.691 0.000 0.000
y 0.000 2.768 0.000
z 0.000 0.000 2.579


<r2> (average value of r2) Å2
<r2> 12.296
(<r2>)1/2 3.507