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

using model chemistry: MP3=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-204.617001
Energy at 298.15K-204.618066
HF Energy-204.067209
Nuclear repulsion energy65.314853
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=FULL/aug-cc-pVDZ
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 1495 1495 0.09      
2 A1 785 785 5.33      
3 B2 2434 2434 4650.25      

Unscaled Zero Point Vibrational Energy (zpe) 2357.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2357.0 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=FULL/aug-cc-pVDZ
ABC
8.23271 0.43836 0.41620

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.319
O2 0.000 1.096 -0.140
O3 0.000 -1.096 -0.140

Atom - Atom Distances (Å)
  N1 O2 O3
N11.18841.1884
O21.18842.1928
O31.18842.1928

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 134.611
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability