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

using model chemistry: QCISD(TQ)=FULL/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(TQ)=FULL/6-31G*
 hartrees
Energy at 0K-398.823540
Energy at 298.15K-398.824646
HF Energy-398.666757
Nuclear repulsion energy12.831681
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(TQ)=FULL/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 2704 2704        
2 A1 1255 1255        
3 B2 2728 2728        

Unscaled Zero Point Vibrational Energy (zpe) 3343.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3343.5 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 QCISD(TQ)=FULL/6-31G*
ABC
10.31257 8.75456 4.73496

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.103
H2 0.000 0.977 -0.825
H3 0.000 -0.977 -0.825

Atom - Atom Distances (Å)
  S1 H2 H3
S11.34811.3481
H21.34811.9548
H31.34811.9548

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 92.940
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability