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

using model chemistry: MP2/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 MP2/cc-pVTZ
 hartrees
Energy at 0K-63.322735
Energy at 298.15K 
HF Energy-63.077903
Nuclear repulsion energy15.289145
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 MP2/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 3531 3352 0.16 224.21 0.03 0.05
2 A1 1557 1478 15.77 12.26 0.34 0.51
3 A1 829 787 96.58 36.80 0.07 0.13
4 B1 396 376 97.24 61.93 0.75 0.86
5 B2 3617 3434 0.92 101.63 0.75 0.86
6 B2 372 353 106.65 0.36 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5150.6 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 4890.5 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 MP2/cc-pVTZ
ABC
13.10684 0.99938 0.92857

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.411
N2 0.000 0.000 0.332
H3 0.000 0.799 0.955
H4 0.000 -0.799 0.955

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.74272.49762.4976
N21.74271.01351.0135
H32.49761.01351.5976
H42.49761.01351.5976

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 127.983 Li1 N2 H4 127.983
H3 N2 H4 104.033
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability