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

using model chemistry: MP3/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/cc-pVTZ
 hartrees
Energy at 0K-204.752972
Energy at 298.15K-204.754040
HF Energy-204.113616
Nuclear repulsion energy65.873217
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-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 1501 1418 0.70      
2 A1 798 754 7.52      
3 B2 1957 1848 932.71      

Unscaled Zero Point Vibrational Energy (zpe) 2127.4 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 2009.8 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-pVTZ
ABC
8.46552 0.44527 0.42302

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.315
O2 0.000 1.088 -0.138
O3 0.000 -1.088 -0.138

Atom - Atom Distances (Å)
  N1 O2 O3
N11.17811.1781
O21.17812.1758
O31.17812.1758

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 134.861
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability