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

using model chemistry: MP3=FULL/6-31G

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/6-31G
 hartrees
Energy at 0K-204.263721
Energy at 298.15K-204.264755
HF Energy-203.903907
Nuclear repulsion energy63.522287
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/6-31G
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 1368 1368 1.86      
2 A1 738 738 10.48      
3 B2 1640 1640 545.34      

Unscaled Zero Point Vibrational Energy (zpe) 1872.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1872.9 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=FULL/6-31G
ABC
7.80668 0.41449 0.39359

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.328
O2 0.000 1.128 -0.143
O3 0.000 -1.128 -0.143

Atom - Atom Distances (Å)
  N1 O2 O3
N11.22191.2219
O21.22192.2551
O31.22192.2551

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 134.669
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability