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

using model chemistry: B1B95/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at B1B95/CEP-31G
 hartrees
Energy at 0K-41.620190
Energy at 298.15K-41.621195
HF Energy-41.620190
Nuclear repulsion energy33.749636
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 B1B95/CEP-31G
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 1285 1230 0.47      
2 A1 687 658 9.83      
3 B2 1579 1512 278.41      

Unscaled Zero Point Vibrational Energy (zpe) 1775.3 cm-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 1699.8 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 B1B95/CEP-31G
ABC
7.26087 0.39989 0.37901

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/CEP-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.340
O2 0.000 1.148 -0.149
O3 0.000 -1.148 -0.149

Atom - Atom Distances (Å)
  N1 O2 O3
N11.24751.2475
O21.24752.2959
O31.24752.2959

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 133.919
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.037      
2 O -0.018      
3 O -0.018      


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 0.165 0.165
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.809 0.000 0.000
y 0.000 -19.021 0.000
z 0.000 0.000 -15.759
Traceless
 xyz
x 2.581 0.000 0.000
y 0.000 -3.737 0.000
z 0.000 0.000 1.156
Polar
3z2-r22.312
x2-y24.212
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.844 0.000 0.000
y 0.000 4.110 0.000
z 0.000 0.000 1.246


<r2> (average value of r2) Å2
<r2> 26.979
(<r2>)1/2 5.194