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

using model chemistry: B3PW91/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 B3PW91/cc-pVDZ
 hartrees
Energy at 0K-399.359879
Energy at 298.15K-399.360981
HF Energy-399.359879
Nuclear repulsion energy12.763094
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 B3PW91/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 2701 2607 0.66      
2 A1 1185 1144 0.53      
3 B2 2721 2626 1.57      

Unscaled Zero Point Vibrational Energy (zpe) 3303.8 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 3188.2 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 B3PW91/cc-pVDZ
ABC
10.06218 8.76736 4.68513

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.104
H2 0.000 0.977 -0.836
H3 0.000 -0.977 -0.836

Atom - Atom Distances (Å)
  S1 H2 H3
S11.35551.3555
H21.35551.9534
H31.35551.9534

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 92.194
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.199      
2 H 0.099      
3 H 0.099      


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 -1.294 1.294
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.181 0.000 0.000
y 0.000 -12.023 0.000
z 0.000 0.000 -13.220
Traceless
 xyz
x -3.560 0.000 0.000
y 0.000 2.677 0.000
z 0.000 0.000 0.883
Polar
3z2-r21.765
x2-y2-4.158
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.433 0.000 0.000
y 0.000 2.732 0.000
z 0.000 0.000 2.527


<r2> (average value of r2) Å2
<r2> 12.103
(<r2>)1/2 3.479