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

using model chemistry: QCISD(T)=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 QCISD(T)=FULL/6-31+G**
 hartrees
Energy at 0K-398.848091
Energy at 298.15K-398.849198
HF Energy-398.675779
Nuclear repulsion energy12.966140
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(T)=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 2775 2775        
2 A1 1257 1257        
3 B2 2800 2800        

Unscaled Zero Point Vibrational Energy (zpe) 3415.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3415.8 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(T)=FULL/6-31+G**
ABC
10.47809 8.97762 4.83500

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=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 0.965 -0.819
H3 0.000 -0.965 -0.819

Atom - Atom Distances (Å)
  S1 H2 H3
S11.33421.3342
H21.33421.9304
H31.33421.9304

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 92.675
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability