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

using model chemistry: CCSD=FULL/6-31G

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 CCSD=FULL/6-31G
 hartrees
Energy at 0K-460.098015
Energy at 298.15K-460.098071
HF Energy-460.036668
Nuclear repulsion energy6.784090
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 CCSD=FULL/6-31G
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 2652 2652 2.68      

Unscaled Zero Point Vibrational Energy (zpe) 1325.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1325.7 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 CCSD=FULL/6-31G
B
9.78665

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.074
H2 0.000 0.000 -1.252

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.3260
H21.3260

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