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

using model chemistry: MP2/CEP-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 MP2/CEP-31G*
 hartrees
Energy at 0K-11.218252
Energy at 298.15K-11.216077
HF Energy-11.094825
Nuclear repulsion energy4.971196
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 MP2/CEP-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 1986 1886 3.87      
2 A1 900 855 2.39      
3 B2 2013 1911 5.12      

Unscaled Zero Point Vibrational Energy (zpe) 2449.7 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2325.8 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 MP2/CEP-31G*
ABC
5.43989 4.36613 2.42211

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.103
H2 0.000 0.979 -0.827
H3 0.000 -0.979 -0.827

Atom - Atom Distances (Å)
  S1 H2 H3
S11.35081.3508
H21.35081.9581
H31.35081.9581

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 92.898
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability