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

using model chemistry: MP3/6-31+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 MP3/6-31+G**
 hartrees
Energy at 0K-204.535368
Energy at 298.15K-204.536417
HF Energy-204.027951
Nuclear repulsion energy65.001175
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 MP3/6-31+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 5001 4653 28804.55      
2 A1 726 675 167.10      
3 B2 12560 11687 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9143.0 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8507.6 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 MP3/6-31+G**
ABC
8.04283 0.43493 0.41261

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.323
O2 0.000 1.101 -0.141
O3 0.000 -1.101 -0.141

Atom - Atom Distances (Å)
  N1 O2 O3
N11.19451.1945
O21.19452.2015
O31.19452.2015

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 134.295
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability