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

using model chemistry: QCISD(TQ)/6-31G(2df,p)

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 QCISD(TQ)/6-31G(2df,p)
 hartrees
Energy at 0K-460.284044
Energy at 298.15K-460.284100
HF Energy-460.070529
Nuclear repulsion energy7.037059
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 QCISD(TQ)/6-31G(2df,p)
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 3014 3014        

Unscaled Zero Point Vibrational Energy (zpe) 1507.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1507.0 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 QCISD(TQ)/6-31G(2df,p)
B
10.52756

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/6-31G(2df,p)

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 -1.208

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.2785
H21.2785

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