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

using model chemistry: B3PW91/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-311G*
 hartrees
Energy at 0K-63.458859
Energy at 298.15K 
HF Energy-63.458859
Nuclear repulsion energy15.325282
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 B3PW91/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3489 3359 9.68      
2 A1 1621 1561 32.24      
3 A1 840 808 81.81      
4 B1 424 408 120.92      
5 B2 3561 3428 9.61      
6 B2 410 394 143.38      

Unscaled Zero Point Vibrational Energy (zpe) 5171.8 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 4978.8 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 B3PW91/6-311G*
ABC
12.90004 1.01542 0.94132

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.400
N2 0.000 0.000 0.329
H3 0.000 0.805 0.949
H4 0.000 -0.805 0.949

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.72852.48302.4830
N21.72851.01641.0164
H32.48301.01641.6104
H42.48301.01641.6104

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 127.610 Li1 N2 H4 127.610
H3 N2 H4 104.781
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.478      
2 N -1.055      
3 H 0.288      
4 H 0.288      


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 -4.084 4.084
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.380 0.000 0.000
y 0.000 -8.606 0.000
z 0.000 0.000 -0.487
Traceless
 xyz
x -8.833 0.000 0.000
y 0.000 -1.673 0.000
z 0.000 0.000 10.506
Polar
3z2-r221.011
x2-y2-4.773
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.782 0.000 0.000
y 0.000 2.213 0.000
z 0.000 0.000 4.042


<r2> (average value of r2) Å2
<r2> 14.411
(<r2>)1/2 3.796