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

using model chemistry: B97D3/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at B97D3/6-31G**
 hartrees
Energy at 0K-204.971978
Energy at 298.15K-204.973009
HF Energy-204.971978
Nuclear repulsion energy64.132749
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 B97D3/6-31G**
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 1350 1350 0.22 17.37 0.18 0.30
2 A1 735 735 6.74 2.03 0.75 0.86
3 B2 1669 1669 264.66 5.30 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1876.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1876.6 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 B97D3/6-31G**
ABC
7.55533 0.42539 0.40271

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.333
O2 0.000 1.113 -0.146
O3 0.000 -1.113 -0.146

Atom - Atom Distances (Å)
  N1 O2 O3
N11.21161.2116
O21.21162.2260
O31.21162.2260

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 133.462
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.450      
2 O -0.225      
3 O -0.225      


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 0.250 0.250
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.496 0.000 0.000
y 0.000 -17.310 0.000
z 0.000 0.000 -15.186
Traceless
 xyz
x 1.753 0.000 0.000
y 0.000 -2.469 0.000
z 0.000 0.000 0.717
Polar
3z2-r21.434
x2-y22.815
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.067 0.000 0.000
y 0.000 3.594 0.000
z 0.000 0.000 1.354


<r2> (average value of r2) Å2
<r2> 30.720
(<r2>)1/2 5.543