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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-398.813446
Energy at 298.15K-398.811271
HF Energy-398.666760
Nuclear repulsion energy12.831045
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 CCSD(T)/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 1940 1867        
2 A1 902 868        
3 B2 1962 1887        

Unscaled Zero Point Vibrational Energy (zpe) 2401.9 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 2310.8 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 CCSD(T)/6-31G*
ABC
5.47032 4.37707 2.43150

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 0.978 -0.825
H3 0.000 -0.978 -0.825

Atom - Atom Distances (Å)
  S1 H2 H3
S11.34811.3481
H21.34811.9556
H31.34811.9556

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 92.986
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability