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All results from a given calculation for NO2 (Nitrogen dioxide)

using model chemistry: LSDA/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at LSDA/3-21G
 hartrees
Energy at 0K-202.900723
Energy at 298.15K-202.901710
HF Energy-202.900723
Nuclear repulsion energy62.246440
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/3-21G
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 1143 1125 0.33      
2 A1 686 675 7.49      
3 B2 1416 1393 115.04      

Unscaled Zero Point Vibrational Energy (zpe) 1622.7 cm-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 1596.1 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/3-21G
ABC
7.37741 0.39883 0.37837

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.337
O2 0.000 1.149 -0.147
O3 0.000 -1.149 -0.147

Atom - Atom Distances (Å)
  N1 O2 O3
N11.24741.2474
O21.24742.2989
O31.24742.2989

picture of Nitrogen dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 N1 O3 134.301
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.395      
2 O -0.198      
3 O -0.198      


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 0.074 0.074
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.461 0.000 0.000
y 0.000 -17.643 0.000
z 0.000 0.000 -15.344
Traceless
 xyz
x 2.032 0.000 0.000
y 0.000 -2.740 0.000
z 0.000 0.000 0.708
Polar
3z2-r21.416
x2-y23.182
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.637 0.000 0.000
y 0.000 3.250 0.000
z 0.000 0.000 0.876


<r2> (average value of r2) Å2
<r2> 32.161
(<r2>)1/2 5.671