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

using model chemistry: CISD/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/cc-pCVDZ
 hartrees
Energy at 0K-398.856535
Energy at 298.15K 
HF Energy-398.695338
Nuclear repulsion energy12.835144
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 CISD/cc-pCVDZ
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 2771 2771 2.79      
2 A1 1231 1231 1.38      
3 B2 2789 2789 5.89      

Unscaled Zero Point Vibrational Energy (zpe) 3395.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3395.3 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 CISD/cc-pCVDZ
ABC
10.26102 8.80185 4.73780

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.103
H2 0.000 0.975 -0.827
H3 0.000 -0.975 -0.827

Atom - Atom Distances (Å)
  S1 H2 H3
S11.34781.3478
H21.34781.9495
H31.34781.9495

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 92.642
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability