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

using model chemistry: B2PLYP=FULL/aug-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 B2PLYP=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-63.454223
Energy at 298.15K 
HF Energy-63.362806
Nuclear repulsion energy15.346418
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/aug-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 3510 3367 1.76 216.77 0.03 0.06
2 A1 1561 1498 25.34 9.39 0.08 0.16
3 A1 827 794 121.43 58.13 0.04 0.08
4 B1 433 415 98.17 91.74 0.75 0.86
5 B2 3574 3429 0.72 85.06 0.75 0.86
6 B2 380 365 101.42 0.92 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5142.4 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 4933.6 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/aug-cc-pVTZ
ABC
13.07172 1.01344 0.94052

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.401
N2 0.000 0.000 0.329
H3 0.000 0.800 0.950
H4 0.000 -0.800 0.950

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.73012.48382.4838
N21.73011.01291.0129
H32.48381.01291.5998
H42.48381.01291.5998

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 127.844 Li1 N2 H4 127.844
H3 N2 H4 104.312
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability