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

using model chemistry: wB97X-D/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 wB97X-D/6-31G**
 hartrees
Energy at 0K-55.856877
Energy at 298.15K-55.857970
HF Energy-55.856877
Nuclear repulsion energy7.525399
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 wB97X-D/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 3401 3401 12.00 110.20 0.19 0.32
2 A1 1565 1565 21.05 17.99 0.55 0.71
3 B2 3504 3504 8.94 60.62 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4235.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4235.0 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 wB97X-D/6-31G**
ABC
22.98937 12.98924 8.29978

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.143
H2 0.000 0.802 -0.502
H3 0.000 -0.802 -0.502

Atom - Atom Distances (Å)
  N1 H2 H3
N11.02961.0296
H21.02961.6048
H31.02961.6048

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 102.405
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.512      
2 H 0.256      
3 H 0.256      


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 -2.042 2.042
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.911 0.000 0.000
y 0.000 -5.454 0.000
z 0.000 0.000 -7.300
Traceless
 xyz
x -0.534 0.000 0.000
y 0.000 1.652 0.000
z 0.000 0.000 -1.118
Polar
3z2-r2-2.236
x2-y2-1.457
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.716 0.000 0.000
y 0.000 1.483 0.000
z 0.000 0.000 1.113


<r2> (average value of r2) Å2
<r2> 6.029
(<r2>)1/2 2.455