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

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-63.265973
Energy at 298.15K 
HF Energy-63.058341
Nuclear repulsion energy15.175951
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/6-31+G**
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 3579 3373 3.35      
2 A1 1610 1517 31.53      
3 A1 799 753 134.80      
4 B1 430 406 183.50      
5 B2 3663 3452 2.54      
6 B2 418 394 159.68      

Unscaled Zero Point Vibrational Energy (zpe) 5249.7 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 4946.8 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/6-31+G**
ABC
12.92798 0.97488 0.90652

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.429
N2 0.000 0.000 0.339
H3 0.000 0.804 0.958
H4 0.000 -0.804 0.958

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.76762.51852.5185
N21.76761.01501.0150
H32.51851.01501.6086
H42.51851.01501.6086

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 127.584 Li1 N2 H4 127.584
H3 N2 H4 104.832
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability