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

using model chemistry: CCSD=FULL/aug-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 CCSD=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-55.809025
Energy at 298.15K 
HF Energy-55.588187
Nuclear repulsion energy7.586763
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=FULL/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/aug-cc-pVTZ
ABC
23.91408 13.02237 8.43119

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.141
H2 0.000 0.801 -0.492
H3 0.000 -0.801 -0.492

Atom - Atom Distances (Å)
  N1 H2 H3
N11.02091.0209
H21.02091.6028
H31.02091.6028

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 103.435
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability