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

using model chemistry: wB97X-D/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at wB97X-D/SDD
 hartrees
Energy at 0K-55.844756
Energy at 298.15K-55.845847
HF Energy-55.844756
Nuclear repulsion energy7.447908
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 wB97X-D/SDD
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 3331 3331 40.70 123.63 0.26 0.41
2 A1 1513 1513 18.04 32.95 0.55 0.71
3 B2 3483 3483 14.54 63.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4163.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4163.2 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 wB97X-D/SDD
ABC
25.06911 11.98769 8.10973

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.137
H2 0.000 0.835 -0.480
H3 0.000 -0.835 -0.480

Atom - Atom Distances (Å)
  N1 H2 H3
N11.03891.0389
H21.03891.6705
H31.03891.6705

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 107.026
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.527      
2 H 0.263      
3 H 0.263      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -2.407 2.407
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -7.005 0.000 0.000
y 0.000 -5.216 0.000
z 0.000 0.000 -7.739
Traceless
 xyz
x -0.527 0.000 0.000
y 0.000 2.156 0.000
z 0.000 0.000 -1.629
Polar
3z2-r2-3.258
x2-y2-1.789
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.743 0.000 0.000
y 0.000 1.569 0.000
z 0.000 0.000 1.036


<r2> (average value of r2) Å2
<r2> 6.145
(<r2>)1/2 2.479