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

using model chemistry: LSDA/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 LSDA/cc-pVDZ
 hartrees
Energy at 0K-163.258225
Energy at 298.15K-163.259389
HF Energy-163.258225
Nuclear repulsion energy54.681354
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/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 Σg 1373 1358 0.00      
2 Σu 1893 1873 99.91      
3 Πu 591 585 5.83      
3 Πu 487 481 14.99      

Unscaled Zero Point Vibrational Energy (zpe) 2172.0 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 2148.1 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/cc-pVDZ
B
0.42830

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/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 1.185
N3 0.000 0.000 -1.185

Atom - Atom Distances (Å)
  N1 N2 N3
N11.18551.1855
N21.18552.3710
N31.18552.3710

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 LSDA/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.257      
2 N -0.128      
3 N -0.128      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.618 0.000 0.000
y 0.000 -15.913 0.000
z 0.000 0.000 -19.721
Traceless
 xyz
x 3.198 0.000 0.000
y 0.000 1.257 0.000
z 0.000 0.000 -4.455
Polar
3z2-r2-8.911
x2-y21.294
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.344 0.000 0.000
y 0.000 1.147 0.000
z 0.000 0.000 4.785


<r2> (average value of r2) Å2
<r2> 30.138
(<r2>)1/2 5.490