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

using model chemistry: B2PLYP/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 B2PLYP/6-31G*
 hartrees
Energy at 0K-399.211805
Energy at 298.15K-399.209632
HF Energy-399.171496
Nuclear repulsion energy12.875980
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 B2PLYP/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 1970 1870 4.86      
2 A1 910 864 2.80      
3 B2 1990 1889 6.05      

Unscaled Zero Point Vibrational Energy (zpe) 2435.3 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 2311.6 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 B2PLYP/6-31G*
ABC
5.51771 4.40124 2.44832

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.103
H2 0.000 0.975 -0.821
H3 0.000 -0.975 -0.821

Atom - Atom Distances (Å)
  S1 H2 H3
S11.34341.3434
H21.34341.9502
H31.34341.9502

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 93.076
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.231      
2 H 0.115      
3 H 0.115      


Electric dipole moments


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 1.614 0.000 0.000
y 0.000 2.567 0.000
z 0.000 0.000 2.262


<r2> (average value of r2) Å2
<r2> 12.277
(<r2>)1/2 3.504