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

using model chemistry: CCD/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-63.328562
Energy at 298.15K 
HF Energy-63.079742
Nuclear repulsion energy15.320943
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/Def2TZVPP
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 3546 3546 1.99      
2 A1 1594 1594 20.44      
3 A1 837 837 121.02      
4 B1 427 427 131.53      
5 B2 3616 3616 3.26      
6 B2 390 390 120.79      

Unscaled Zero Point Vibrational Energy (zpe) 5205.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5205.3 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/Def2TZVPP
ABC
13.19092 1.00301 0.93213

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.408
N2 0.000 0.000 0.331
H3 0.000 0.796 0.954
H4 0.000 -0.796 0.954

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.73942.49332.4933
N21.73941.01121.0112
H32.49331.01121.5925
H42.49331.01121.5925

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 128.055 Li1 N2 H4 128.055
H3 N2 H4 103.891
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability