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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-398.898080
Energy at 298.15K-398.899187
HF Energy-398.681667
Nuclear repulsion energy12.942399
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=FULL/6-31G(2df,p)
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 2767 2605 0.00      
2 A1 1252 1178 1.29      
3 B2 2783 2621 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 3400.7 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 3202.1 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 CCSD=FULL/6-31G(2df,p)
ABC
10.46618 8.92496 4.81716

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.103
H2 0.000 0.967 -0.820
H3 0.000 -0.967 -0.820

Atom - Atom Distances (Å)
  S1 H2 H3
S11.33671.3367
H21.33671.9341
H31.33671.9341

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 92.681
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability