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All results from a given calculation for HCl (Hydrogen chloride)

using model chemistry: MP2/6-311+G(3df,2pd)

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 MP2/6-311+G(3df,2pd)
 hartrees
Energy at 0K-460.301533
Energy at 298.15K-460.301589
HF Energy-460.100454
Nuclear repulsion energy7.075716
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 MP2/6-311+G(3df,2pd)
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 3054 2902 55.18      

Unscaled Zero Point Vibrational Energy (zpe) 1527.2 cm-1
Scaled (by 0.95) Zero Point Vibrational Energy (zpe) 1450.8 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 MP2/6-311+G(3df,2pd)
B
10.64613

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2pd)

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 -1.201

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.2714
H21.2714

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