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

using model chemistry: MP3/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/cc-pVDZ
 hartrees
Energy at 0K-204.566092
Energy at 298.15K-204.567159
HF Energy-204.050040
Nuclear repulsion energy65.423446
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/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 1528 1449 1.85      
2 A1 789 748 7.72      
3 B2 3061 2902 15204.25      

Unscaled Zero Point Vibrational Energy (zpe) 2688.9 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 2548.9 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 MP3/cc-pVDZ
ABC
8.27357 0.43972 0.41753

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.318
O2 0.000 1.095 -0.139
O3 0.000 -1.095 -0.139

Atom - Atom Distances (Å)
  N1 O2 O3
N11.18641.1864
O21.18642.1894
O31.18642.1894

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 134.649
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability