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

using model chemistry: CID/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/daug-cc-pVTZ
 hartrees
Energy at 0K-398.919861
Energy at 298.15K-398.920966
HF Energy-398.713927
Nuclear repulsion energy12.950596
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 CID/daug-cc-pVTZ
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 2774 2774 0.04      
2 A1 1239 1239 0.89      
3 B2 2787 2787 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3399.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3399.9 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 CID/daug-cc-pVTZ
ABC
10.46029 8.95054 4.82335

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.102
H2 0.000 0.967 -0.819
H3 0.000 -0.967 -0.819

Atom - Atom Distances (Å)
  S1 H2 H3
S11.33581.3358
H21.33581.9333
H31.33581.9333

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 92.713
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability