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/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-55.734485
Energy at 298.15K 
HF Energy-55.567801
Nuclear repulsion energy7.539474
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/6-31+G**
Rotational Constants (cm-1) from geometry optimized at CCSD/6-31+G**
ABC
23.74012 12.82192 8.32541

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.141
H2 0.000 0.808 -0.494
H3 0.000 -0.808 -0.494

Atom - Atom Distances (Å)
  N1 H2 H3
N11.02731.0273
H21.02731.6153
H31.02731.6153

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 103.663
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability