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

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVDZ
 hartrees
Energy at 0K-398.865178
Energy at 298.15K-398.862996
HF Energy-398.694410
Nuclear repulsion energy12.791494
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 QCISD(T)/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 1956 1864        
2 A1 866 826        
3 B2 1975 1882        

Unscaled Zero Point Vibrational Energy (zpe) 2398.4 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 2286.0 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 QCISD(T)/cc-pVDZ
ABC
5.36914 4.39760 2.41752

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/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 0.976 -0.833
H3 0.000 -0.976 -0.833

Atom - Atom Distances (Å)
  S1 H2 H3
S11.35251.3525
H21.35251.9510
H31.35251.9510

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 92.318
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability