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

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-398.702508
Energy at 298.15K-398.703608
HF Energy-398.626561
Nuclear repulsion energy12.482915
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 2429 2340 48.55      
2 A1 1175 1132 13.76      
3 B2 2466 2377 47.24      

Unscaled Zero Point Vibrational Energy (zpe) 3034.8 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 2924.3 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 QCISD/6-31G
ABC
10.04643 8.08496 4.47980

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 0.105
H2 0.000 1.017 -0.836
H3 0.000 -1.017 -0.836

Atom - Atom Distances (Å)
  S1 H2 H3
S11.38541.3854
H21.38542.0341
H31.38542.0341

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 94.467
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability