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All results from a given calculation for LiCl (lithium chloride)

using model chemistry: QCISD/cc-pCVDZ

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/cc-pCVDZ
 hartrees
Energy at 0K-467.191909
Energy at 298.15K-467.191938
HF Energy-467.033728
Nuclear repulsion energy13.013489
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/cc-pCVDZ
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 620 620 105.36      

Unscaled Zero Point Vibrational Energy (zpe) 309.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 309.9 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 QCISD/cc-pCVDZ
B
0.67075

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pCVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.763
Cl2 0.000 0.000 0.311

Atom - Atom Distances (Å)
  Li1 Cl2
Li12.0739
Cl22.0739

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