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: MP3=FULL/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-63.372536
Energy at 298.15K 
HF Energy-63.081036
Nuclear repulsion energy15.413571
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 MP3=FULL/daug-cc-pVTZ
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 3597 3597 1.92      
2 A1 1580 1580 28.65      
3 A1 845 845 132.55      
4 B1 461 461 127.24      
5 B2 3630 3630 0.79      
6 B2 368 368 107.24      

Unscaled Zero Point Vibrational Energy (zpe) 5239.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5239.7 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 MP3=FULL/daug-cc-pVTZ
ABC
13.24413 1.02034 0.94736

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.396
N2 0.000 0.000 0.328
H3 0.000 0.795 0.947
H4 0.000 -0.795 0.947

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.72412.47482.4748
N21.72411.00761.0076
H32.47481.00761.5893
H42.47481.00761.5893

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 127.942 Li1 N2 H4 127.942
H3 N2 H4 104.115
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability