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All results from a given calculation for D2S (Hydrogen sulfide-d2)

using model chemistry: HF/6-31G**

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/6-31G**
 hartrees
Energy at 0K-398.675028
Energy at 298.15K-398.672869
Nuclear repulsion energy13.029615
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/6-31G**
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 2076 1874 2.39      
2 A1 963 869 4.25      
3 B2 2091 1887 3.83      

Unscaled Zero Point Vibrational Energy (zpe) 2564.9 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 2315.1 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 HF/6-31G**
ABC
5.79193 4.41363 2.50485

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.100
H2 0.000 0.974 -0.802
H3 0.000 -0.974 -0.802

Atom - Atom Distances (Å)
  S1 H2 H3
S11.32731.3273
H21.32731.9475
H31.32731.9475

picture of Hydrogen sulfide-d2 state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 S1 H3 94.382
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.134 -0.345    
2 H 0.067 0.173    
3 H 0.067 0.173    


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 -1.393 1.393
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 12.240
(<r2>)1/2 3.499