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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-63.282587
Energy at 298.15K 
HF Energy-63.064460
Nuclear repulsion energy15.193933
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=FULL/aug-cc-pVDZ
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 3503 3396 0.95 246.51 0.02 0.03
2 A1 1523 1476 21.70 9.31 0.16 0.28
3 A1 838 812 127.73 39.56 0.05 0.10
4 B1 417 404 96.28 83.09 0.75 0.86
5 B2 3592 3481 0.79 81.64 0.75 0.86
6 B2 345 335 110.93 0.43 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5109.2 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4951.9 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=FULL/aug-cc-pVDZ
ABC
12.92871 0.99102 0.92047

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.417
N2 0.000 0.000 0.332
H3 0.000 0.804 0.963
H4 0.000 -0.804 0.963

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.74892.51212.5121
N21.74891.02231.0223
H32.51211.02231.6086
H42.51211.02231.6086

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 128.118 Li1 N2 H4 128.118
H3 N2 H4 103.764
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability