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

using model chemistry: MP2=FULL/CEP-31G

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=FULL/CEP-31G
 hartrees
Energy at 0K-15.284632
Energy at 298.15K-15.284689
HF Energy-15.245738
Nuclear repulsion energy2.804249
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=FULL/CEP-31G
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 2770 2611 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 1384.9 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 1305.5 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=FULL/CEP-31G
B
9.86247

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/CEP-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.073
H2 0.000 0.000 -1.248

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.3209
H21.3209

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