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

using model chemistry: wB97X-D/STO-3G

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/STO-3G
 hartrees
Energy at 0K-55.121368
Energy at 298.15K-55.122462
HF Energy-55.121368
Nuclear repulsion energy7.140140
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/STO-3G
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 3360 3360 62.58 44.74 0.21 0.34
2 A1 1833 1833 0.11 12.90 0.74 0.85
3 B2 3544 3544 44.95 24.47 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4368.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4368.7 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/STO-3G
ABC
18.51075 12.58226 7.49066

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.160
H2 0.000 0.815 -0.559
H3 0.000 -0.815 -0.559

Atom - Atom Distances (Å)
  N1 H2 H3
N11.08701.0870
H21.08701.6306
H31.08701.6306

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 97.188
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.247      
2 H 0.124      
3 H 0.124      


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 -1.707 1.707
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.187 0.000 0.000
y 0.000 -5.472 0.000
z 0.000 0.000 -6.415
Traceless
 xyz
x -0.243 0.000 0.000
y 0.000 0.828 0.000
z 0.000 0.000 -0.585
Polar
3z2-r2-1.171
x2-y2-0.714
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.363 0.000 0.000
y 0.000 0.929 0.000
z 0.000 0.000 0.528


<r2> (average value of r2) Å2
<r2> 5.896
(<r2>)1/2 2.428