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

using model chemistry: wB97X-D/cc-pV(D+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/cc-pV(D+d)Z
 hartrees
Energy at 0K-399.393491
Energy at 298.15K 
HF Energy-399.393491
Nuclear repulsion energy12.838507
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 wB97X-D/cc-pV(D+d)Z
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 2753 2753 0.24 157.31 0.14 0.25
2 A1 1211 1211 0.71 28.25 0.72 0.84
3 B2 2770 2770 1.16 106.38 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3367.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3367.0 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 wB97X-D/cc-pV(D+d)Z
ABC
10.23765 8.82817 4.74041

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pV(D+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.104
H2 0.000 0.973 -0.828
H3 0.000 -0.973 -0.828

Atom - Atom Distances (Å)
  S1 H2 H3
S11.34751.3475
H21.34751.9466
H31.34751.9466

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 92.491
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pV(D+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.179      
2 H 0.089      
3 H 0.089      


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 -1.280 1.280
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.161 0.000 0.000
y 0.000 -11.995 0.000
z 0.000 0.000 -13.236
Traceless
 xyz
x -3.546 0.000 0.000
y 0.000 2.704 0.000
z 0.000 0.000 0.842
Polar
3z2-r21.684
x2-y2-4.166
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.439 0.000 0.000
y 0.000 2.701 0.000
z 0.000 0.000 2.486


<r2> (average value of r2) Å2
<r2> 12.056
(<r2>)1/2 3.472