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

using model chemistry: LSDA/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 LSDA/6-31+G**
 hartrees
Energy at 0K-55.569951
Energy at 298.15K-55.571040
HF Energy-55.569951
Nuclear repulsion energy7.443752
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 LSDA/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 3275 3226 14.52      
2 A1 1443 1421 25.09      
3 B2 3392 3341 0.35      

Unscaled Zero Point Vibrational Energy (zpe) 4054.8 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 3994.0 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 LSDA/6-31+G**
ABC
22.86353 12.58634 8.11761

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.144
H2 0.000 0.815 -0.503
H3 0.000 -0.815 -0.503

Atom - Atom Distances (Å)
  N1 H2 H3
N11.04061.0406
H21.04061.6303
H31.04061.6303

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 103.132
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.579      
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 -2.210 2.210
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -7.486 0.000 0.000
y 0.000 -5.665 0.000
z 0.000 0.000 -8.012
Traceless
 xyz
x -0.648 0.000 0.000
y 0.000 2.084 0.000
z 0.000 0.000 -1.436
Polar
3z2-r2-2.873
x2-y2-1.822
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.107 0.000 0.000
y 0.000 1.631 0.000
z 0.000 0.000 1.496


<r2> (average value of r2) Å2
<r2> 6.386
(<r2>)1/2 2.527