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

using model chemistry: MP2/cc-pVTZ

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 MP2/cc-pVTZ
 hartrees
Energy at 0K-467.252816
Energy at 298.15K-467.252853
HF Energy-467.051249
Nuclear repulsion energy13.212416
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 MP2/cc-pVTZ
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 637 605 126.18      

Unscaled Zero Point Vibrational Energy (zpe) 318.7 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 302.6 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 MP2/cc-pVTZ
B
0.69142

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.736
Cl2 0.000 0.000 0.306

Atom - Atom Distances (Å)
  Li1 Cl2
Li12.0426
Cl22.0426

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