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

using model chemistry: CCD/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/cc-pV(T+d)Z
 hartrees
Energy at 0K-398.929256
Energy at 298.15K-398.927079
Nuclear repulsion energy12.956523
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 CCD/cc-pV(T+d)Z
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 1972 1878 0.10      
2 A1 880 838 0.52      
3 B2 1986 1891 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 2419.0 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 2303.4 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 CCD/cc-pV(T+d)Z
ABC
5.53128 4.49552 2.47995

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.103
H2 0.000 0.965 -0.820
H3 0.000 -0.965 -0.820

Atom - Atom Distances (Å)
  S1 H2 H3
S11.33521.3352
H21.33521.9297
H31.33521.9297

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 92.539
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability