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

using model chemistry: HF/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 HF/6-31G**
 hartrees
Energy at 0K-55.564821
Energy at 298.15K-55.565915
HF Energy-55.564821
Nuclear repulsion energy7.649538
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 HF/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 3612 3260 4.33 112.30 0.19 0.33
2 A1 1665 1503 34.25 14.17 0.53 0.69
3 B2 3709 3348 4.75 63.96 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4492.8 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 4055.2 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 HF/6-31G**
ABC
24.79761 13.08981 8.56738

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.138
H2 0.000 0.799 -0.483
H3 0.000 -0.799 -0.483

Atom - Atom Distances (Å)
  N1 H2 H3
N11.01231.0123
H21.01231.5987
H31.01231.5987

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 104.300
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.522      
2 H 0.261      
3 H 0.261      


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 -2.096 2.096
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.900 0.000 0.000
y 0.000 -5.393 0.000
z 0.000 0.000 -7.392
Traceless
 xyz
x -0.507 0.000 0.000
y 0.000 1.752 0.000
z 0.000 0.000 -1.245
Polar
3z2-r2-2.490
x2-y2-1.506
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.722 0.000 0.000
y 0.000 1.408 0.000
z 0.000 0.000 1.016


<r2> (average value of r2) Å2
<r2> 5.976
(<r2>)1/2 2.445