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

using model chemistry: MP3=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-204.792739
Energy at 298.15K-204.793808
HF Energy-204.114203
Nuclear repulsion energy66.054321
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/cc-pVTZ
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 1509 1408 0.72      
2 A1 802 748 7.72      
3 B2 1933 1803 785.45      

Unscaled Zero Point Vibrational Energy (zpe) 2122.2 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 1979.1 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/cc-pVTZ
ABC
8.61579 0.44704 0.42499

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.312
O2 0.000 1.086 -0.136
O3 0.000 -1.086 -0.136

Atom - Atom Distances (Å)
  N1 O2 O3
N11.17461.1746
O21.17462.1715
O31.17462.1715

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 135.137
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability