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: CCSD=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at CCSD=FULL/TZVP
 hartrees
Energy at 0K-55.774115
Energy at 298.15K 
HF Energy-55.583814
Nuclear repulsion energy7.545448
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=FULL/TZVP
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/TZVP
ABC
23.12558 13.05394 8.34395

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.143
H2 0.000 0.800 -0.500
H3 0.000 -0.800 -0.500

Atom - Atom Distances (Å)
  N1 H2 H3
N11.02681.0268
H21.02681.6008
H31.02681.6008

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 102.431
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability