return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HCl (Hydrogen chloride)

using model chemistry: MP3/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at MP3/6-311+G(3df,2p)
 hartrees
Energy at 0K-460.319429
Energy at 298.15K-460.319486
HF Energy-460.100127
Nuclear repulsion energy7.067146
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 MP3/6-311+G(3df,2p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 3034 3034 44.68      

Unscaled Zero Point Vibrational Energy (zpe) 1516.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1516.8 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 MP3/6-311+G(3df,2p)
B
10.62036

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.071
H2 0.000 0.000 -1.202

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.2729
H21.2729

picture of Hydrogen chloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability