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

using model chemistry: QCISD(T)=FULL/aug-cc-pCVTZ

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/aug-cc-pCVTZ
 hartrees
Energy at 0K-399.276670
Energy at 298.15K 
HF Energy-398.715817
Nuclear repulsion energy12.935428
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/aug-cc-pCVTZ
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 2722 2722        
2 A1 1213 1213        
3 B2 2739 2739        

Unscaled Zero Point Vibrational Energy (zpe) 3337.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3337.1 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/aug-cc-pCVTZ
ABC
10.34691 8.99699 4.81242

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.103
H2 0.000 0.964 -0.824
H3 0.000 -0.964 -0.824

Atom - Atom Distances (Å)
  S1 H2 H3
S11.33751.3375
H21.33751.9283
H31.33751.9283

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 92.253
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability