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

using model chemistry: HF/aug-cc-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 HF/aug-cc-pVTZ
 hartrees
Energy at 0K-398.714029
Energy at 298.15K-398.715141
HF Energy-398.714029
Nuclear repulsion energy13.008543
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 HF/aug-cc-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 2855 2599 0.08 175.26 0.08 0.15
2 A1 1313 1195 1.58 4.20 0.69 0.81
3 B2 2865 2608 0.12 75.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3516.4 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 3201.3 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 HF/aug-cc-pVTZ
ABC
10.85067 8.82007 4.86528

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.101
H2 0.000 0.974 -0.805
H3 0.000 -0.974 -0.805

Atom - Atom Distances (Å)
  S1 H2 H3
S11.32951.3295
H21.32951.9475
H31.32951.9475

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 94.181
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.345      
2 H 0.172      
3 H 0.172      


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 -1.097 1.097
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.816 0.000 0.000
y 0.000 -12.231 0.000
z 0.000 0.000 -13.751
Traceless
 xyz
x -3.825 0.000 0.000
y 0.000 3.052 0.000
z 0.000 0.000 0.773
Polar
3z2-r21.545
x2-y2-4.585
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.518 0.000 0.000
y 0.000 3.508 0.000
z 0.000 0.000 3.431


<r2> (average value of r2) Å2
<r2> 12.263
(<r2>)1/2 3.502