return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311G*
 hartrees
Energy at 0K-55.823533
Energy at 298.15K-55.824626
HF Energy-55.823533
Nuclear repulsion energy7.540905
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 HSEh1PBE/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 3378 3241 22.43 105.31 0.22 0.36
2 A1 1598 1533 27.15 12.06 0.60 0.75
3 B2 3476 3335 12.46 62.80 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4225.5 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 4054.8 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 HSEh1PBE/6-311G*
ABC
23.49526 12.90703 8.33063

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.142
H2 0.000 0.805 -0.496
H3 0.000 -0.805 -0.496

Atom - Atom Distances (Å)
  N1 H2 H3
N11.02721.0272
H21.02721.6099
H31.02721.6099

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 103.190
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.609      
2 H 0.304      
3 H 0.304      


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 -2.109 2.109
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -7.012 0.000 0.000
y 0.000 -5.456 0.000
z 0.000 0.000 -7.449
Traceless
 xyz
x -0.559 0.000 0.000
y 0.000 1.774 0.000
z 0.000 0.000 -1.215
Polar
3z2-r2-2.430
x2-y2-1.556
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.780 0.000 0.000
y 0.000 1.489 0.000
z 0.000 0.000 1.150


<r2> (average value of r2) Å2
<r2> 6.076
(<r2>)1/2 2.465