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

using model chemistry: LSDA/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/aug-cc-pVDZ
 hartrees
Energy at 0K-398.358119
Energy at 298.15K-398.359213
HF Energy-398.358119
Nuclear repulsion energy12.676745
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 LSDA/aug-cc-pVDZ
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 2630 2601 0.07      
2 A1 1118 1106 0.00      
3 B2 2652 2622 1.06      

Unscaled Zero Point Vibrational Energy (zpe) 3200.3 cm-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 3164.1 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 LSDA/aug-cc-pVDZ
ABC
9.77920 8.76648 4.62259

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.106
H2 0.000 0.977 -0.848
H3 0.000 -0.977 -0.848

Atom - Atom Distances (Å)
  S1 H2 H3
S11.36501.3650
H21.36501.9535
H31.36501.9535

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 91.380
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.025      
2 H 0.013      
3 H 0.013      


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 -1.086 1.086
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.920 0.000 0.000
y 0.000 -12.417 0.000
z 0.000 0.000 -13.588
Traceless
 xyz
x -3.918 0.000 0.000
y 0.000 2.838 0.000
z 0.000 0.000 1.080
Polar
3z2-r22.161
x2-y2-4.504
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.680 0.000 0.000
y 0.000 3.658 0.000
z 0.000 0.000 3.641


<r2> (average value of r2) Å2
<r2> 12.461
(<r2>)1/2 3.530