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

using model chemistry: HF/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at HF/6-31G(2df,p)
 hartrees
Energy at 0K-204.054357
Energy at 298.15K-204.055440
HF Energy-204.054357
Nuclear repulsion energy66.974312
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 HF/6-31G(2df,p)
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 1605 1453 3.74 37.62 0.18 0.31
2 A1 843 763 11.97 1.36 0.18 0.31
3 B2 1875 1698 770.36 8.47 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2161.6 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 1957.3 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 HF/6-31G(2df,p)
ABC
9.43457 0.45608 0.43505

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.298
O2 0.000 1.075 -0.130
O3 0.000 -1.075 -0.130

Atom - Atom Distances (Å)
  N1 O2 O3
N11.15711.1571
O21.15712.1498
O31.15712.1498

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 136.549
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.708      
2 O -0.354      
3 O -0.354      


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 0.617 0.617
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.547 0.000 0.000
y 0.000 -18.049 0.000
z 0.000 0.000 -15.106
Traceless
 xyz
x 2.031 0.000 0.000
y 0.000 -3.222 0.000
z 0.000 0.000 1.192
Polar
3z2-r22.383
x2-y23.502
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.315 0.000 0.000
y 0.000 3.509 0.000
z 0.000 0.000 1.548


<r2> (average value of r2) Å2
<r2> 29.312
(<r2>)1/2 5.414