return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B97D3/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at B97D3/6-311G**
 hartrees
Energy at 0K-205.031861
Energy at 298.15K-205.032901
HF Energy-205.031861
Nuclear repulsion energy64.559057
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 B97D3/6-311G**
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 1345 1326 0.56 17.05 0.19 0.32
2 A1 751 741 7.97 2.54 0.75 0.86
3 B2 1655 1631 304.96 6.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1875.6 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 1848.8 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 B97D3/6-311G**
ABC
7.76842 0.43022 0.40764

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.328
O2 0.000 1.107 -0.144
O3 0.000 -1.107 -0.144

Atom - Atom Distances (Å)
  N1 O2 O3
N11.20321.2032
O21.20322.2135
O31.20322.2135

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 133.804
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.310      
2 O -0.155      
3 O -0.155      


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 0.239 0.239
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.515 0.000 0.000
y 0.000 -17.718 0.000
z 0.000 0.000 -15.308
Traceless
 xyz
x 1.998 0.000 0.000
y 0.000 -2.807 0.000
z 0.000 0.000 0.809
Polar
3z2-r21.618
x2-y23.203
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.980 0.000 0.000
y 0.000 3.654 0.000
z 0.000 0.000 1.301


<r2> (average value of r2) Å2
<r2> 30.581
(<r2>)1/2 5.530