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

using model chemistry: CISD/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 CISD/Def2TZVPP
 hartrees
Energy at 0K-63.317429
Energy at 298.15K 
HF Energy-63.079851
Nuclear repulsion energy15.359223
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 CISD/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 3583 3583 2.26      
2 A1 1608 1608 21.50      
3 A1 843 843 122.78      
4 B1 429 429 138.06      
5 B2 3647 3647 3.55      
6 B2 391 391 121.51      

Unscaled Zero Point Vibrational Energy (zpe) 5250.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5250.1 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 CISD/Def2TZVPP
ABC
13.25001 1.00763 0.93642

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.405
N2 0.000 0.000 0.330
H3 0.000 0.794 0.951
H4 0.000 -0.794 0.951

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.73562.48702.4870
N21.73561.00841.0084
H32.48701.00841.5890
H42.48701.00841.5890

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 128.015 Li1 N2 H4 128.015
H3 N2 H4 103.970
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability