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

using model chemistry: CISD/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 CISD/6-311+G(3df,2pd)
 hartrees
Energy at 0K-460.311350
Energy at 298.15K-460.311407
HF Energy-460.100462
Nuclear repulsion energy7.081099
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 CISD/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 3056 3056 43.91      

Unscaled Zero Point Vibrational Energy (zpe) 1527.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1527.9 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 CISD/6-311+G(3df,2pd)
B
10.66233

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/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 -1.200

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.2704
H21.2704

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