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

using model chemistry: MP3/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/cc-pVTZ
 hartrees
Energy at 0K-63.328278
Energy at 298.15K 
HF Energy-63.078074
Nuclear repulsion energy15.352106
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 MP3/cc-pVTZ
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 3567 3370 3.14      
2 A1 1588 1500 19.84      
3 A1 845 798 110.68      
4 B1 411 388 119.21      
5 B2 3635 3434 2.84      
6 B2 377 356 108.86      

Unscaled Zero Point Vibrational Energy (zpe) 5211.2 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 4923.0 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 MP3/cc-pVTZ
ABC
13.18915 1.00942 0.93765

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.404
N2 0.000 0.000 0.330
H3 0.000 0.796 0.952
H4 0.000 -0.796 0.952

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.73382.48642.4864
N21.73381.01031.0103
H32.48641.01031.5926
H42.48641.01031.5926

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 127.980 Li1 N2 H4 127.980
H3 N2 H4 104.040
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability