return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for N2O4 (Dinitrogen tetroxide) 1Ag D2D

1910171554
InChI=1S/N2O4/c3-1(4)2(5)6 INChIKey=WFPZPJSADLPSON-UHFFFAOYSA-N

BLYP/3-21G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 0.9382   0.9382 0.0000 0.0000
N2 0.0000 0.0000 -0.9382   -0.9382 0.0000 0.0000
O3 0.0000 1.1684 1.4156   1.4156 1.1684 0.0000
O4 0.0000 -1.1684 1.4156   1.4156 -1.1684 0.0000
O5 0.0000 1.1684 -1.4156   -1.4156 1.1684 0.0000
O6 0.0000 -1.1684 -1.4156   -1.4156 -1.1684 0.0000
Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N1 1.8763 1.2622 1.2622 2.6278 2.6278
N2 1.8763 2.6278 2.6278 1.2622 1.2622
O3 1.2622 2.6278 2.3369 2.8312 3.6711
O4 1.2622 2.6278 2.3369 3.6711 2.8312
O5 2.6278 1.2622 2.8312 3.6711 2.3369
O6 2.6278 1.2622 3.6711 2.8312 2.3369
Maximum atom distance is 3.6711Å between atoms O3 and O6.
picture of Dinitrogen tetroxide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 N2 O5 112.226 N1 N2 O6 112.226
N2 N1 O3 112.226 N2 N1 O4 112.226
O3 N1 O4 135.547 O5 N2 O6 135.547

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.