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

using model chemistry: CCD/6-31G

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 CCD/6-31G
 hartrees
Energy at 0K-7.997732
Energy at 298.15K-7.997786
HF Energy-7.979426
Nuclear repulsion energy0.952158
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 CCD/6-31G
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 1299 1246 105.66      

Unscaled Zero Point Vibrational Energy (zpe) 649.4 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 623.1 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 CCD/6-31G
B
6.88139

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 0.417
H2 0.000 0.000 -1.250

Atom - Atom Distances (Å)
  Li1 H2
Li11.6673
H21.6673

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