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

using model chemistry: CCD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31G(2df,p)
 hartrees
Energy at 0K-63.294008
Energy at 298.15K 
HF Energy-63.056761
Nuclear repulsion energy15.308832
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 CCD/6-31G(2df,p)
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 3568 3380 0.27      
2 A1 1596 1512 23.23      
3 A1 861 816 82.67      
4 B1 374 354 122.44      
5 B2 3648 3455 0.70      
6 B2 376 356 114.11      

Unscaled Zero Point Vibrational Energy (zpe) 5211.6 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 4936.5 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 CCD/6-31G(2df,p)
ABC
12.99266 1.00494 0.93279

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.407
N2 0.000 0.000 0.332
H3 0.000 0.802 0.950
H4 0.000 -0.802 0.950

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.73872.49012.4901
N21.73871.01311.0131
H32.49011.01311.6046
H42.49011.01311.6046

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 127.633 Li1 N2 H4 127.633
H3 N2 H4 104.734
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability