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

using model chemistry: CCSD/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 CCSD/daug-cc-pVTZ
 hartrees
Energy at 0K-63.337925
Energy at 298.15K 
HF Energy-63.080777
Nuclear repulsion energy15.265403
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 CCSD/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 3516 3516 3.03      
2 A1 1580 1580 22.49      
3 A1 814 814 130.54      
4 B1 419 419 111.54      
5 B2 3582 3582 2.37      
6 B2 389 389 104.00      

Unscaled Zero Point Vibrational Energy (zpe) 5150.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5150.1 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 CCSD/daug-cc-pVTZ
ABC
13.10401 0.99386 0.92379

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.415
N2 0.000 0.000 0.333
H3 0.000 0.799 0.957
H4 0.000 -0.799 0.957

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.74792.50292.5029
N21.74791.01381.0138
H32.50291.01381.5978
H42.50291.01381.5978

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 127.997 Li1 N2 H4 127.997
H3 N2 H4 104.006
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability