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

using model chemistry: CCD/6-311+G(3df,2pd)

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/6-311+G(3df,2pd)
 hartrees
Energy at 0K-8.021522
Energy at 298.15K-8.021582
HF Energy-7.986103
Nuclear repulsion energy0.988010
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/6-311+G(3df,2pd)
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 1398 1398 199.54      

Unscaled Zero Point Vibrational Energy (zpe) 699.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 699.0 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/6-311+G(3df,2pd)
B
7.40937

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311+G(3df,2pd)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 0.402
H2 0.000 0.000 -1.205

Atom - Atom Distances (Å)
  Li1 H2
Li11.6068
H21.6068

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