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

using model chemistry: PBE1PBE/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at PBE1PBE/cc-pVDZ
 hartrees
Energy at 0K-55.811227
Energy at 298.15K-55.812319
HF Energy-55.811227
Nuclear repulsion energy7.476593
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 PBE1PBE/cc-pVDZ
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 3351 3222 11.13 112.01 0.18 0.31
2 A1 1550 1491 17.31 10.79 0.53 0.69
3 B2 3445 3312 8.28 62.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4173.0 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 4012.4 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 PBE1PBE/cc-pVDZ
ABC
21.99804 13.06887 8.19831

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.147
H2 0.000 0.800 -0.513
H3 0.000 -0.800 -0.513

Atom - Atom Distances (Å)
  N1 H2 H3
N11.03681.0368
H21.03681.5999
H31.03681.5999

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 100.997
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.201      
2 H 0.100      
3 H 0.100      


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 -1.850 1.850
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.772 0.000 0.000
y 0.000 -5.522 0.000
z 0.000 0.000 -7.156
Traceless
 xyz
x -0.433 0.000 0.000
y 0.000 1.442 0.000
z 0.000 0.000 -1.009
Polar
3z2-r2-2.017
x2-y2-1.250
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.750 0.000 0.000
y 0.000 1.451 0.000
z 0.000 0.000 1.163


<r2> (average value of r2) Å2
<r2> 6.006
(<r2>)1/2 2.451