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

using model chemistry: PBEPBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at PBEPBE/6-31+G**
 hartrees
Energy at 0K-55.810386
Energy at 298.15K-55.811476
HF Energy-55.810386
Nuclear repulsion energy7.446233
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 PBEPBE/6-31+G**
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 3262 3225 21.79 107.09 0.19 0.32
2 A1 1482 1465 19.48 4.44 0.72 0.84
3 B2 3370 3332 3.86 66.11 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4057.1 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 4010.8 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 PBEPBE/6-31+G**
ABC
22.57331 12.69538 8.12553

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.145
H2 0.000 0.812 -0.506
H3 0.000 -0.812 -0.506

Atom - Atom Distances (Å)
  N1 H2 H3
N11.04051.0405
H21.04051.6233
H31.04051.6233

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 102.534
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.542      
2 H 0.271      
3 H 0.271      


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 -2.117 2.117
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -7.408 0.000 0.000
y 0.000 -5.718 0.000
z 0.000 0.000 -7.963
Traceless
 xyz
x -0.568 0.000 0.000
y 0.000 1.968 0.000
z 0.000 0.000 -1.400
Polar
3z2-r2-2.800
x2-y2-1.690
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.093 0.000 0.000
y 0.000 1.628 0.000
z 0.000 0.000 1.505


<r2> (average value of r2) Å2
<r2> 6.367
(<r2>)1/2 2.523