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All results from a given calculation for H2S (Hydrogen sulfide)

using model chemistry: CCD/cc-pV(D+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(D+d)Z
 hartrees
Energy at 0K-398.867455
Energy at 298.15K 
HF Energy-398.698638
Nuclear repulsion energy12.859350
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(D+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 2762 2762 2.38      
2 A1 1229 1229 1.65      
3 B2 2782 2782 5.28      

Unscaled Zero Point Vibrational Energy (zpe) 3386.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3386.5 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(D+d)Z
ABC
10.25409 8.86967 4.75588

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pV(D+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 0.971 -0.828
H3 0.000 -0.971 -0.828

Atom - Atom Distances (Å)
  S1 H2 H3
S11.34531.3453
H21.34531.9421
H31.34531.9421

picture of Hydrogen sulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 S1 H3 92.403
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability