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

using model chemistry: CID/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at CID/cc-pVTZ
 hartrees
Energy at 0K-55.780120
Energy at 298.15K 
HF Energy-55.586113
Nuclear repulsion energy7.588929
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 CID/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CID/cc-pVTZ
ABC
23.58711 13.13984 8.43878

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.142
H2 0.000 0.798 -0.495
H3 0.000 -0.798 -0.495

Atom - Atom Distances (Å)
  N1 H2 H3
N11.02081.0208
H21.02081.5956
H31.02081.5956

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 102.800
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability