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

using model chemistry: MP2/daug-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/daug-cc-pVTZ
 hartrees
Energy at 0K-63.331815
Energy at 298.15K 
HF Energy-63.080650
Nuclear repulsion energy15.222613
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/daug-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 3517 3517 0.63 254.27 0.02 0.03
2 A1 1549 1549 21.19 9.06 0.07 0.14
3 A1 800 800 125.96 50.72 0.03 0.07
4 B1 408 408 98.52 76.27 0.75 0.86
5 B2 3600 3600 0.17 74.98 0.75 0.86
6 B2 384 384 102.30 1.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5128.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5128.8 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/daug-cc-pVTZ
ABC
13.07423 0.98503 0.91602

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.421
N2 0.000 0.000 0.335
H3 0.000 0.800 0.960
H4 0.000 -0.800 0.960

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.75622.51172.5117
N21.75621.01481.0148
H32.51171.01481.5996
H42.51171.01481.5996

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 127.991 Li1 N2 H4 127.991
H3 N2 H4 104.018
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability