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All results from a given calculation for N3 (azide radical)

using model chemistry: ROMP2/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 2Πg
Energy calculated at ROMP2/aug-cc-pVDZ
 hartrees
Energy at 0K-163.754684
Energy at 298.15K 
HF Energy-163.234790
Nuclear repulsion energy53.648485
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 ROMP2/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at ROMP2/aug-cc-pVDZ
B
0.41245

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/aug-cc-pVDZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
N2 0.000 0.000 1.208
N3 0.000 0.000 -1.208

Atom - Atom Distances (Å)
  N1 N2 N3
N11.20801.2080
N21.20802.4161
N31.20802.4161

picture of azide radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.376      
2 N -0.188      
3 N -0.188      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 31.361
(<r2>)1/2 5.600