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

using model chemistry: B2PLYP=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/6-311G*
 hartrees
Energy at 0K-63.416604
Energy at 298.15K 
HF Energy-63.342944
Nuclear repulsion energy15.343762
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 B2PLYP=FULL/6-311G*
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 3498 3498 6.50 206.10 0.09 0.16
2 A1 1639 1639 28.94 20.74 0.29 0.45
3 A1 847 847 73.63 103.72 0.10 0.17
4 B1 438 438 125.68 1146.68 0.75 0.86
5 B2 3572 3572 9.76 154.03 0.75 0.86
6 B2 396 396 142.43 0.50 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5195.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5195.0 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 B2PLYP=FULL/6-311G*
ABC
12.87435 1.01867 0.94398

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.398
N2 0.000 0.000 0.329
H3 0.000 0.806 0.946
H4 0.000 -0.806 0.946

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.72622.47842.4784
N21.72621.01531.0153
H32.47841.01531.6120
H42.47841.01531.6120

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 127.455 Li1 N2 H4 127.455
H3 N2 H4 105.090
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability