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: MP2/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/aug-cc-pVQZ
 hartrees
Energy at 0K-63.348998
Energy at 298.15K 
HF Energy-63.084357
Nuclear repulsion energy15.248234
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 MP2/aug-cc-pVQZ
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 3527 3350 0.50 251.71 0.02 0.03
2 A1 1551 1473 22.03 8.88 0.08 0.14
3 A1 805 764 126.18 48.51 0.03 0.07
4 B1 410 390 101.59 72.23 0.75 0.86
5 B2 3612 3430 0.10 73.51 0.75 0.86
6 B2 385 365 103.33 0.96 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5144.4 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 4885.7 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 MP2/aug-cc-pVQZ
ABC
13.10525 0.98842 0.91910

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.419
N2 0.000 0.000 0.335
H3 0.000 0.799 0.958
H4 0.000 -0.799 0.958

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.75342.50712.5071
N21.75341.01311.0131
H32.50711.01311.5977
H42.50711.01311.5977

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 127.952 Li1 N2 H4 127.952
H3 N2 H4 104.096
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability