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

using model chemistry: M06-2X/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at M06-2X/STO-3G
 hartrees
Energy at 0K-202.262065
Energy at 298.15K-202.262994
HF Energy-202.262065
Nuclear repulsion energy61.053210
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 M06-2X/STO-3G
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 1368 1368 0.42 4620.53 0.32 0.49
2 A1 640 640 2.57 342.83 0.31 0.47
3 B2 1411 1411 32.91 1703.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1709.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1709.6 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 M06-2X/STO-3G
ABC
5.82484 0.39482 0.36976

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.379
O2 0.000 1.155 -0.166
O3 0.000 -1.155 -0.166

Atom - Atom Distances (Å)
  N1 O2 O3
N11.27741.2774
O21.27742.3106
O31.27742.3106

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 129.481
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.113      
2 O -0.056      
3 O -0.056      


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 -0.020 0.020
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.065 0.000 0.000
y 0.000 -15.738 0.000
z 0.000 0.000 -13.932
Traceless
 xyz
x 1.770 0.000 0.000
y 0.000 -2.240 0.000
z 0.000 0.000 0.470
Polar
3z2-r20.940
x2-y22.673
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.378 0.000 0.000
y 0.000 3.233 0.000
z 0.000 0.000 0.572


<r2> (average value of r2) Å2
<r2> 31.700
(<r2>)1/2 5.630