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: G3MP2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at G3MP2
 hartrees
Energy at 0K-204.856453
Energy at 298.15K-204.852571
HF Energy-204.031494
Nuclear repulsion energy66.575179
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*
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 1613 1520 4.19 46.17 0.20 0.33
2 A1 832 784 14.76 3.02 0.12 0.21
3 B2 1881 1772 757.20 14.70 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2162.9 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2037.9 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 MP2=FULL/6-31G*
ABC
7.58507 0.42151 0.39932

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.332
O2 0.000 1.118 -0.145
O3 0.000 -1.118 -0.145

Atom - Atom Distances (Å)
  N1 O2 O3
N11.21591.2159
O21.21592.2362
O31.21592.2362

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 136.072
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability