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

using model chemistry: QCISD(TQ)/cc-pV(D+d)Z

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)/cc-pV(D+d)Z
 hartrees
Energy at 0K-460.261928
Energy at 298.15K 
HF Energy-460.091493
Nuclear repulsion energy6.999322
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)/cc-pV(D+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 Σ 3029 3029        

Unscaled Zero Point Vibrational Energy (zpe) 1514.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1514.6 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)/cc-pV(D+d)Z
B
10.41999

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

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 -1.214

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.2851
H21.2851

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