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

using model chemistry: CCSD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/TZVP
 hartrees
Energy at 0K-398.872851
Energy at 298.15K-398.873956
HF Energy-398.698982
Nuclear repulsion energy12.886043
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 CCSD(T)/TZVP
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 2730 2628        
2 A1 1223 1177        
3 B2 2747 2644        

Unscaled Zero Point Vibrational Energy (zpe) 3350.1 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3224.5 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 CCSD(T)/TZVP
ABC
10.30774 8.89822 4.77563

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.103
H2 0.000 0.969 -0.826
H3 0.000 -0.969 -0.826

Atom - Atom Distances (Å)
  S1 H2 H3
S11.34251.3425
H21.34251.9390
H31.34251.9390

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 92.460
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability