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

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-398.841672
Energy at 298.15K-398.842781
HF Energy-398.675825
Nuclear repulsion energy13.001849
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 MP3=FULL/6-31+G**
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 2824 2630 6.35      
2 A1 1269 1182 7.36      
3 B2 2847 2652 8.34      

Unscaled Zero Point Vibrational Energy (zpe) 3469.5 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3232.2 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 MP3=FULL/6-31+G**
ABC
10.55793 9.01057 4.86154

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.102
H2 0.000 0.961 -0.817
H3 0.000 -0.961 -0.817

Atom - Atom Distances (Å)
  S1 H2 H3
S11.33031.3303
H21.33031.9228
H31.33031.9228

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 92.552
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability