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

using model chemistry: HF/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 HF/CEP-121G*
 hartrees
Energy at 0K-0.747551
Energy at 298.15K-0.747609
HF Energy-0.747551
Nuclear repulsion energy0.327014
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 HF/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 1380 1247 204.37      

Unscaled Zero Point Vibrational Energy (zpe) 689.9 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 623.3 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 HF/CEP-121G*
B
7.30525

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

Point Group is C∞v

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.274      
2 H -0.274      


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 -6.156 6.156
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -5.137 0.000 0.000
y 0.000 -5.137 0.000
z 0.000 0.000 -12.032
Traceless
 xyz
x 3.447 0.000 0.000
y 0.000 3.447 0.000
z 0.000 0.000 -6.895
Polar
3z2-r2-13.790
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.305 0.000 0.000
y 0.000 3.305 0.000
z 0.000 0.000 2.933


<r2> (average value of r2) Å2
<r2> 7.263
(<r2>)1/2 2.695