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All results from a given calculation for N2O4 (Dinitrogen tetroxide)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K0.018057
HF Energy0.018057
Nuclear repulsion energy166.077838
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 PM3
Rotational Constants (cm-1) from geometry optimized at PM3
ABC
0.22473 0.11544 0.07626

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.886
N2 0.000 0.000 -0.886
O3 0.000 1.083 1.392
O4 0.000 -1.083 1.392
O5 0.000 1.083 -1.392
O6 0.000 -1.083 -1.392

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.77281.19521.19522.52292.5229
N21.77282.52292.52291.19521.1952
O31.19522.52292.16562.78463.5276
O41.19522.52292.16563.52762.7846
O52.52291.19522.78463.52762.1656
O62.52291.19523.52762.78462.1656

picture of Dinitrogen tetroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O5 115.043 N1 N2 O6 115.043
N2 N1 O3 115.043 N2 N1 O4 115.043
O3 N1 O4 129.914 O5 N2 O6 129.914
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability