return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.163409
HF Energy-0.163409
Nuclear repulsion energy12.789562
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 PM3
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 3520 3428 1.40 122.15 0.42 0.59
2 A1 1692 1648 0.02 60.74 0.67 0.80
3 A1 797 776 167.55 22.82 0.30 0.46
4 B1 542 528 69.77 85.14 0.75 0.86
5 B2 3365 3277 7.91 130.68 0.75 0.86
6 B2 325 316 127.55 0.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5119.6 cm-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 4986.5 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 PM3
ABC
13.02224 1.00004 0.92872

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.411
N2 0.000 0.000 0.337
H3 0.000 0.801 0.937
H4 0.000 -0.801 0.937

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.74802.48082.4808
N21.74801.00101.0010
H32.48081.00101.6028
H42.48081.00101.6028

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 126.815 Li1 N2 H4 126.815
H3 N2 H4 106.370
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability