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All results from a given calculation for LiH (Lithium Hydride)

using model chemistry: CISD/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-0.766556
Energy at 298.15K-0.766609
HF Energy-0.746595
Nuclear repulsion energy0.323622
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/CEP-121G
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 1269 1170 101.07      

Unscaled Zero Point Vibrational Energy (zpe) 634.7 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 585.1 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/CEP-121G
B
7.15446

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/CEP-121G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 0.409
H2 0.000 0.000 -1.226

Atom - Atom Distances (Å)
  Li1 H2
Li11.6352
H21.6352

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