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: CCD/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 CCD/6-31G(2df,p)
 hartrees
Energy at 0K-204.662922
Energy at 298.15K-204.663983
HF Energy-204.051400
Nuclear repulsion energy65.495047
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 CCD/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 1477 1399 0.41      
2 A1 786 744 6.80      
3 B2 2144 2031 1562.83      

Unscaled Zero Point Vibrational Energy (zpe) 2203.0 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 2086.7 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 CCD/6-31G(2df,p)
ABC
8.48344 0.43941 0.41777

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.314
O2 0.000 1.095 -0.137
O3 0.000 -1.095 -0.137

Atom - Atom Distances (Å)
  N1 O2 O3
N11.18461.1846
O21.18462.1902
O31.18462.1902

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 135.171
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability