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

using model chemistry: MP3=FULL/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at MP3=FULL/6-31G
 hartrees
Energy at 0K-55.630051
Energy at 298.15K 
HF Energy-55.532327
Nuclear repulsion energy7.463080
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 MP3=FULL/6-31G
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-31G
ABC
25.15876 12.03967 8.14290

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.137
H2 0.000 0.833 -0.480
H3 0.000 -0.833 -0.480

Atom - Atom Distances (Å)
  N1 H2 H3
N11.03681.0368
H21.03681.6669
H31.03681.6669

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 107.006
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability