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All results from a given calculation for LiNH2 (lithium amide)

using model chemistry: B1B95/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/3-21G*
 hartrees
Energy at 0K-63.074130
Energy at 298.15K 
HF Energy-63.074130
Nuclear repulsion energy15.394995
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 B1B95/3-21G*
Rotational Constants (cm-1) from geometry optimized at B1B95/3-21G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.372
N2 0.000 0.000 0.329
H3 0.000 0.844 0.907
H4 0.000 -0.844 0.907

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.70022.43022.4302
N21.70021.02341.0234
H32.43021.02341.6882
H42.43021.02341.6882

picture of lithium amide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Li1 N2 H3 124.433 Li1 N2 H4 124.433
H3 N2 H4 111.134
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.336      
2 N -0.835      
3 H 0.249      
4 H 0.249      


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 -3.157 3.157
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.964 0.000 0.000
y 0.000 -8.551 0.000
z 0.000 0.000 -1.975
Traceless
 xyz
x -8.702 0.000 0.000
y 0.000 -0.581 0.000
z 0.000 0.000 9.283
Polar
3z2-r218.566
x2-y2-5.414
xy0.000
xz0.000
yz0.000


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> 14.570
(<r2>)1/2 3.817