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

using model chemistry: G3B3

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 G3B3
 hartrees
Energy at 0K-8.056147
Energy at 298.15K-8.052833
Nuclear repulsion energy 
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 B3LYP/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 1400 1344 117.59      

Unscaled Zero Point Vibrational Energy (zpe) 699.7 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 672.0 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 B3LYP/6-31G*
B
7.27621

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 0.405
H2 0.000 0.000 -1.216

Atom - Atom Distances (Å)
  Li1 H2
Li11.6214
H21.6214

picture of Lithium Hydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.122      
2 H -0.122      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 5.635 5.635
CHELPG 0.000 0.000 5.589 5.589
AIM        
ESP 0.000 0.000 5.528 5.528


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 5.765
(<r2>)1/2 2.401