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

using model chemistry: HSEh1PBE/LANL2DZ

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 HSEh1PBE/LANL2DZ
 hartrees
Energy at 0K-8.048623
Energy at 298.15K-8.048682
HF Energy-8.048623
Nuclear repulsion energy0.975128
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 HSEh1PBE/LANL2DZ
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 1401 1401 104.77      

Unscaled Zero Point Vibrational Energy (zpe) 700.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 700.4 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 HSEh1PBE/LANL2DZ
B
7.21742

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/LANL2DZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 0.407
H2 0.000 0.000 -1.221

Atom - Atom Distances (Å)
  Li1 H2
Li11.6280
H21.6280

picture of Lithium Hydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.153      
2 H -0.153      


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 5.738 5.738
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -5.824 0.000 0.000
y 0.000 -5.824 0.000
z 0.000 0.000 -6.819
Traceless
 xyz
x 0.498 0.000 0.000
y 0.000 0.498 0.000
z 0.000 0.000 -0.995
Polar
3z2-r2-1.990
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 4.338 0.000 0.000
y 0.000 4.338 0.000
z 0.000 0.000 3.063


<r2> (average value of r2) Å2
<r2> 5.832
(<r2>)1/2 2.415