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

using model chemistry: CCD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/3-21G*
 hartrees
Energy at 0K-62.822805
Energy at 298.15K 
HF Energy-62.694673
Nuclear repulsion energy15.223470
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 CCD/3-21G*
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 3327 3182 18.19      
2 A1 1665 1593 5.01      
3 A1 930 890 47.84      
4 B1 554 530 223.52      
5 B2 3406 3258 32.24      
6 B2 457 438 163.52      

Unscaled Zero Point Vibrational Energy (zpe) 5169.8 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 4944.9 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 CCD/3-21G*
ABC
12.29178 1.01842 0.94049

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

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 0.825 0.947
H4 0.000 -0.825 0.947

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.72632.48522.4852
N21.72631.03071.0307
H32.48521.03071.6497
H42.48521.03071.6497

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 126.841 Li1 N2 H4 126.841
H3 N2 H4 106.318
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability