return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B2PLYP=FULL/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/cc-pVTZ
 hartrees
Energy at 0K-63.447869
Energy at 298.15K 
HF Energy-63.359711
Nuclear repulsion energy15.373717
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/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 3509 3354 1.82 206.92 0.04 0.08
2 A1 1567 1498 19.31 13.07 0.36 0.52
3 A1 845 808 92.51 53.47 0.07 0.13
4 B1 418 400 93.14 79.18 0.75 0.86
5 B2 3580 3421 2.16 115.12 0.75 0.86
6 B2 378 361 105.31 0.36 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5148.6 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 4921.0 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/cc-pVTZ
ABC
13.06581 1.02037 0.94646

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.396
N2 0.000 0.000 0.327
H3 0.000 0.800 0.948
H4 0.000 -0.800 0.948

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.72372.47762.4776
N21.72371.01281.0128
H32.47761.01281.6001
H42.47761.01281.6001

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 127.821 Li1 N2 H4 127.821
H3 N2 H4 104.357
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability An error occurred on the server when processing the URL. Please contact the system administrator.

If you are the system administrator please click here to find out more about this error.