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

using model chemistry: CCSD=FULL/aug-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 CCSD=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-398.969853
Energy at 298.15K-398.970959
HF Energy-398.713890
Nuclear repulsion energy12.957577
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/aug-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 2746 2611 0.17      
2 A1 1238 1177 0.89      
3 B2 2755 2620 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 3369.2 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 3204.1 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/aug-cc-pVTZ
ABC
10.38764 9.02387 4.82892

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.103
H2 0.000 0.961 -0.823
H3 0.000 -0.961 -0.823

Atom - Atom Distances (Å)
  S1 H2 H3
S11.33481.3348
H21.33481.9223
H31.33481.9223

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 92.122
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability