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

using model chemistry: CCD/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/cc-pV(T+d)Z
 hartrees
Energy at 0K-398.929255
Energy at 298.15K 
HF Energy-398.715100
Nuclear repulsion energy12.953925
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 CCD/cc-pV(T+d)Z
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 2748 2616 0.15      
2 A1 1226 1168 1.01      
3 B2 2761 2629 0.44      

Unscaled Zero Point Vibrational Energy (zpe) 3367.7 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 3206.7 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 CCD/cc-pV(T+d)Z
ABC
10.41949 8.98993 4.82603

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.103
H2 0.000 0.965 -0.821
H3 0.000 -0.965 -0.821

Atom - Atom Distances (Å)
  S1 H2 H3
S11.33551.3355
H21.33551.9290
H31.33551.9290

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 92.476
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability