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

using model chemistry: SVWN/SDD

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 SVWN/SDD
 hartrees
Energy at 0K-7.986918
Energy at 298.15K-7.986976
HF Energy-7.986918
Nuclear repulsion energy0.973826
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 SVWN/SDD
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 1383 1383 82.53      

Unscaled Zero Point Vibrational Energy (zpe) 691.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 691.3 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 SVWN/SDD
B
7.19816

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 0.408
H2 0.000 0.000 -1.223

Atom - Atom Distances (Å)
  Li1 H2
Li11.6302
H21.6302

picture of Lithium Hydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.107      
2 H -0.107      


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 5.554 5.554
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.052 0.000 0.000
y 0.000 -6.052 0.000
z 0.000 0.000 -6.661
Traceless
 xyz
x 0.304 0.000 0.000
y 0.000 0.304 0.000
z 0.000 0.000 -0.609
Polar
3z2-r2-1.217
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 4.944 0.000 0.000
y 0.000 4.944 0.000
z 0.000 0.000 3.473


<r2> (average value of r2) Å2
<r2> 5.900
(<r2>)1/2 2.429