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

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-398.810711
Energy at 298.15K-398.808537
HF Energy-398.666839
Nuclear repulsion energy12.847916
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/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 1953 1860 6.94      
2 A1 907 864 3.10      
3 B2 1974 1880 9.01      

Unscaled Zero Point Vibrational Energy (zpe) 2417.1 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 2301.8 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 QCISD/6-31G*
ABC
5.48587 4.38748 2.43779

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 0.977 -0.824
H3 0.000 -0.977 -0.824

Atom - Atom Distances (Å)
  S1 H2 H3
S11.34641.3464
H21.34641.9533
H31.34641.9533

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 93.000
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability