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

using model chemistry: PBE1PBE/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at PBE1PBE/6-31G
 hartrees
Energy at 0K-55.783733
Energy at 298.15K-55.784825
HF Energy-55.783733
Nuclear repulsion energy7.461811
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 PBE1PBE/6-31G
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 3294 3149 36.55 125.22 0.25 0.40
2 A1 1548 1480 11.11 29.56 0.52 0.69
3 B2 3428 3277 16.90 62.24 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4134.9 cm-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 3952.5 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 PBE1PBE/6-31G
ABC
24.32175 12.24909 8.14636

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.139
H2 0.000 0.826 -0.488
H3 0.000 -0.826 -0.488

Atom - Atom Distances (Å)
  N1 H2 H3
N11.03741.0374
H21.03741.6526
H31.03741.6526

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 105.601
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.553      
2 H 0.277      
3 H 0.277      


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 -2.331 2.331
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.948 0.000 0.000
y 0.000 -5.405 0.000
z 0.000 0.000 -7.597
Traceless
 xyz
x -0.447 0.000 0.000
y 0.000 1.868 0.000
z 0.000 0.000 -1.421
Polar
3z2-r2-2.842
x2-y2-1.543
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.708 0.000 0.000
y 0.000 1.510 0.000
z 0.000 0.000 1.017


<r2> (average value of r2) Å2
<r2> 6.131
(<r2>)1/2 2.476