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

using model chemistry: B2PLYP=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 B2PLYP=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-55.862986
Energy at 298.15K-55.864078
HF Energy-55.797499
Nuclear repulsion energy7.569570
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 B2PLYP=FULL/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3403 3264 10.17 132.05 0.10 0.18
2 A1 1540 1477 28.64 0.52 0.38 0.55
3 B2 3493 3351 0.01 46.63 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4217.4 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 4046.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/aug-cc-pVTZ
ABC
23.79748 12.96605 8.39308

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=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 0.803 -0.493
H3 0.000 -0.803 -0.493

Atom - Atom Distances (Å)
  N1 H2 H3
N11.02331.0233
H21.02331.6063
H31.02331.6063

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 103.419
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability