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

using model chemistry: CCSD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-398.927545
Energy at 298.15K-398.925366
HF Energy-398.712958
Nuclear repulsion energy12.923204
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/cc-pVTZ
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 1963 1847        
2 A1 875 824        
3 B2 1977 1861        

Unscaled Zero Point Vibrational Energy (zpe) 2407.5 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 2265.9 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/cc-pVTZ
ABC
5.50422 4.47141 2.46717

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.103
H2 0.000 0.967 -0.822
H3 0.000 -0.967 -0.822

Atom - Atom Distances (Å)
  S1 H2 H3
S11.33871.3387
H21.33871.9349
H31.33871.9349

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 92.553
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability