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: MP4/aug-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 MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-63.349292
Energy at 298.15K 
HF Energy-63.080408
Nuclear repulsion energy15.210306
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 MP4/aug-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 3470 3377        
2 A1 1553 1511        
3 A1 802 781        
4 B1 402 391        
5 B2 3545 3450        
6 B2 375 365        

Unscaled Zero Point Vibrational Energy (zpe) 5072.9 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 4936.9 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 MP4/aug-cc-pVTZ
ABC
13.02455 0.98659 0.91712

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.420
N2 0.000 0.000 0.334
H3 0.000 0.801 0.961
H4 0.000 -0.801 0.961

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.75422.51242.5124
N21.75421.01751.0175
H32.51241.01751.6027
H42.51241.01751.6027

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 128.041 Li1 N2 H4 128.041
H3 N2 H4 103.918
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability