National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.1.a.

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

using model chemistry: B3PW91/TZVP

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at B3PW91/TZVP
 hartrees
Energy at 0K-205.072887
Energy at 298.15K 
HF Energy-205.072887
Nuclear repulsion energy65.323742
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 B3PW91/TZVP
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 B2 1741 1741 445.28
2 A1 1414 1414 0.23
3 A1 774 774 8.79

Unscaled Zero Point Vibrational Energy (zpe) 1964.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1964.6 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 B3PW91/TZVP
ABC
8.17172 0.43891 0.41654

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.320
O2 0.000 1.096 -0.140
O3 0.000 -1.096 -0.140

Atom - Atom Distances (Å)

  N1 O2 O3
N11.18851.1885
O21.18852.1915
O31.18852.1915

picture of Nitrogen dioxide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 N1 O3 134.434
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 N 0.189      
2 O -0.094      
3 O -0.094      

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 0.313 0.313
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -14.700 0.000 0.000
y 0.000 -18.155 0.000
z 0.000 0.000 -15.543
Traceless
 xyz
x 2.149 0.000 0.000
y 0.000 -3.033 0.000
z 0.000 0.000 0.884
Polar
3z2-r21.769
x2-y23.455
xy0.000
xz0.000
yz0.000

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

  x y z
x 1.211 0.000 0.000
y 0.000 3.946 0.000
z 0.000 0.000 1.561

<r2> (averge value of r2) Å2

<r2> 30.318
(<r2>)1/2 5.506