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

using model chemistry: B97D3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-55.837547
Energy at 298.15K-55.838639
HF Energy-55.837547
Nuclear repulsion energy7.447338
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 B97D3/6-31G*
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 3214 3151 25.76 108.71 0.19 0.33
2 A1 1583 1552 13.06 20.79 0.56 0.72
3 B2 3326 3261 21.63 60.90 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4061.2 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 3981.6 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 B97D3/6-31G*
ABC
22.02346 12.89395 8.13260

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.146
H2 0.000 0.805 -0.513
H3 0.000 -0.805 -0.513

Atom - Atom Distances (Å)
  N1 H2 H3
N11.04071.0407
H21.04071.6107
H31.04071.6107

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 101.408
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.581      
2 H 0.290      
3 H 0.290      


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 -1.984 1.984
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.930 0.000 0.000
y 0.000 -5.566 0.000
z 0.000 0.000 -7.308
Traceless
 xyz
x -0.493 0.000 0.000
y 0.000 1.553 0.000
z 0.000 0.000 -1.060
Polar
3z2-r2-2.120
x2-y2-1.364
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.678 0.000 0.000
y 0.000 1.522 0.000
z 0.000 0.000 1.156


<r2> (average value of r2) Å2
<r2> 6.096
(<r2>)1/2 2.469