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

using model chemistry: QCISD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/6-31G*
 hartrees
Energy at 0K-63.239885
Energy at 298.15K 
HF Energy-63.041361
Nuclear repulsion energy15.148800
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 QCISD(T)/6-31G*
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 3453 3312        
2 A1 1623 1557        
3 A1 833 799        
4 B1 389 373        
5 B2 3534 3390        
6 B2 376 361        

Unscaled Zero Point Vibrational Energy (zpe) 5103.8 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 4896.1 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 QCISD(T)/6-31G*
ABC
12.70611 0.98286 0.91229

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.423
N2 0.000 0.000 0.336
H3 0.000 0.811 0.959
H4 0.000 -0.811 0.959

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.75882.51622.5162
N21.75881.02291.0229
H32.51621.02291.6226
H42.51621.02291.6226

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 127.523 Li1 N2 H4 127.523
H3 N2 H4 104.955
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability