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Listing of experimental geometry data for N2O4 (Dinitrogen tetroxide)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.21792 0.12233 0.07834
Rotational Constants from 1994Dom/And:6993
Calculated rotational constants for N2O4 (Dinitrogen tetroxide).

Point Group D2h

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rNN 1.782 1 2 1972McC/Gun:4541
rNO 1.190 1 3 1972McC/Gun:4541
aONO 135.4 3 1 4 1972McC/Gun:4541
aNNO 112.3 1 2 5 1972McC/Gun:4541 derived from aONO
picture of Dinitrogen tetroxide

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
N-N 1
N=O 4
Atom x (Å) y (Å) z (Å)
N1 0.0000 0.0000 0.0000
N2 -1.7820 0.0000 0.0000
O3 0.4516 1.1010 0.0000
O4 0.4516 -1.1010 0.0000
O5 -2.2336 1.1010 0.0000
O6 -2.2336 -1.1010 0.0000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.78201.19001.19002.49022.4902
N21.78202.49022.49021.19001.1900
O31.19002.49022.20202.68513.4725
O41.19002.49022.20203.47252.6851
O52.49021.19002.68513.47252.2020
O62.49021.19003.47252.68512.2020

Calculated geometries for N2O4 (Dinitrogen tetroxide).
References
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squib reference DOI
1972McC/Gun:4541 McClelland, B. W., Gunderson, G., Hedberg, K., Reinvestigation of the Structure of Dinitrogen Tetroxide, N2O4, by Gaseous Electron Diffraction, J. of Chem. Phys., 56 4541-4545. 10.1063/1.1677901
1994Dom/And:6993 Domenech, J.L.; Andrews, A.M.; Belov, S.P.; Fraser, G.T.; Lafferty, W.J. "Infrared diode-laser spectra of the (nu)9 and (nu)11 N-O stretching bands of N2O4." Journal of Chemical Physics. 100, 6993-6999 (1994) 10.1063/1.466900

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