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All results from a given calculation for NH2 (Amino radical)

using model chemistry: QCISD(TQ)/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 QCISD(TQ)/6-31+G**
 hartrees
Energy at 0K-55.737828
Energy at 298.15K 
HF Energy-55.567705
Nuclear repulsion energy7.526717
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 QCISD(TQ)/6-31+G**
Rotational Constants (cm-1) from geometry optimized at QCISD(TQ)/6-31+G**
ABC
23.58613 12.80218 8.29810

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.142
H2 0.000 0.808 -0.495
H3 0.000 -0.808 -0.495

Atom - Atom Distances (Å)
  N1 H2 H3
N11.02901.0290
H21.02901.6165
H31.02901.6165

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 103.525
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability