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

using model chemistry: MP2=FULL/6-311G**

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=FULL/6-311G**
 hartrees
Energy at 0K-55.751231
Energy at 298.15K-55.752323
HF Energy-55.578620
Nuclear repulsion energy7.563443
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=FULL/6-311G**
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 3456 3278 9.85 99.10 0.20 0.33
2 A1 1547 1467 17.22 11.56 0.56 0.72
3 B2 3554 3371 4.67 54.46 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4277.9 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 4058.0 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=FULL/6-311G**
ABC
23.03700 13.18466 8.38545

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.143
H2 0.000 0.796 -0.501
H3 0.000 -0.796 -0.501

Atom - Atom Distances (Å)
  N1 H2 H3
N11.02451.0245
H21.02451.5929
H31.02451.5929

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 102.045
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability