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

using model chemistry: QCISD/daug-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 QCISD/daug-cc-pVDZ
 hartrees
Energy at 0K-55.749019
Energy at 298.15K 
HF Energy-55.574958
Nuclear repulsion energy7.483281
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/daug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at QCISD/daug-cc-pVDZ
ABC
22.82721 12.81238 8.20635

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.144
H2 0.000 0.808 -0.504
H3 0.000 -0.808 -0.504

Atom - Atom Distances (Å)
  N1 H2 H3
N11.03531.0353
H21.03531.6159
H31.03531.6159

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 102.590
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability