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

using model chemistry: MP2/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at MP2/CEP-121G*
 hartrees
Energy at 0K-10.933715
Energy at 298.15K-10.934809
HF Energy-10.795964
Nuclear repulsion energy5.463034
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 MP2/CEP-121G*
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 3408 3247 15.73 111.56 0.20 0.34
2 A1 1607 1531 30.71 11.19 0.60 0.75
3 B2 3531 3364 6.37 63.38 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4272.9 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 4071.3 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 MP2/CEP-121G*
ABC
23.66375 12.72911 8.27686

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.141
H2 0.000 0.811 -0.495
H3 0.000 -0.811 -0.495

Atom - Atom Distances (Å)
  N1 H2 H3
N11.03021.0302
H21.03021.6211
H31.03021.6211

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 103.776
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability