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

using model chemistry: MP4=FULL/aug-cc-pVDZ

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 MP4=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-467.220632
Energy at 298.15K-467.220656
HF Energy-467.037949
Nuclear repulsion energy13.174041
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 MP4=FULL/aug-cc-pVDZ
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 614 599        

Unscaled Zero Point Vibrational Energy (zpe) 306.9 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 299.3 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 MP4=FULL/aug-cc-pVDZ
B
0.68751

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.741
Cl2 0.000 0.000 0.307

Atom - Atom Distances (Å)
  Li1 Cl2
Li12.0484
Cl22.0484

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