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

using model chemistry: MP4/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at MP4/cc-pVDZ
 hartrees
Energy at 0K-55.731644
Energy at 298.15K 
HF Energy-55.566401
Nuclear repulsion energy7.458772
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 MP4/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at MP4/cc-pVDZ
ABC
21.79949 13.04138 8.15983

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.147
H2 0.000 0.801 -0.515
H3 0.000 -0.801 -0.515

Atom - Atom Distances (Å)
  N1 H2 H3
N11.03931.0393
H21.03931.6016
H31.03931.6016

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 100.801
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability