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

using model chemistry: MP2=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-204.583882
Energy at 298.15K-204.584928
HF Energy-204.028518
Nuclear repulsion energy63.909237
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 MP2=FULL/6-31+G**
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 1372 1288 1.10 12350.96 0.33 0.49
2 A1 753 707 5.69 3076.22 0.34 0.51
3 B2 2336 2194 3031.39 190.86 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2230.2 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 2094.6 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 MP2=FULL/6-31+G**
ABC
7.58410 0.42182 0.39959

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

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
N11.21551.2155
O21.21552.2354
O31.21552.2354

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 133.716
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability