return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for NH2 (Amino radical)

using model chemistry: CCD/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at CCD/Def2TZVPP
 hartrees
Energy at 0K-55.789186
Energy at 298.15K 
HF Energy-55.588844
Nuclear repulsion energy7.573046
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/Def2TZVPP
Rotational Constants (cm-1) from geometry optimized at CCD/Def2TZVPP
ABC
23.56328 13.06031 8.40288

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.142
H2 0.000 0.800 -0.496
H3 0.000 -0.800 -0.496

Atom - Atom Distances (Å)
  N1 H2 H3
N11.02291.0229
H21.02291.6005
H31.02291.6005

picture of Amino radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 102.941
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability