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Geometry for C2H6N2O2 ((E)-Azodioxymethane) 1Ag C2H

1910171554
InChI=1S/C2H6N2O2/c1-3(5)4(2)6/h1-2H3/b4-3+ INChIKey=JFRQLMYPEFSEDK-ONEGZZNKSA-N

PBE1PBE/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0626 0.6463 0.0000   0.6243 -0.1784 0.0000
N2 0.0626 -0.6463 0.0000   -0.6243 0.1784 0.0000
O3 -1.1902 1.2049 0.0000   0.9698 -1.3884 0.0000
O4 1.1902 -1.2049 0.0000   -0.9698 1.3884 0.0000
C5 1.1902 1.3953 0.0000   1.5875 0.9184 0.0000
C6 -1.1902 -1.3953 0.0000   -1.5875 -0.9184 0.0000
H7 0.9028 2.4438 0.0000   2.5668 0.4461 0.0000
H8 1.7736 1.1311 0.8855   1.4331 1.5399 0.8855
H9 1.7736 1.1311 -0.8855   1.4331 1.5399 -0.8855
H10 -0.9028 -2.4438 0.0000   -2.5668 -0.4461 0.0000
H11 -1.7736 -1.1311 0.8855   -1.4331 -1.5399 0.8855
H12 -1.7736 -1.1311 -0.8855   -1.4331 -1.5399 -0.8855
Atom - Atom Distances (Å)
  N1 N2 O3 O4 C5 C6 H7 H8 H9 H10 H11 H12
N1 1.2986 1.2584 2.2352 1.4597 2.3323 2.0404 2.0954 2.0954 3.2023 2.6212 2.6212
N2 1.2986 2.2352 1.2584 2.3323 1.4597 3.2023 2.6212 2.6212 2.0404 2.0954 2.0954
O3 1.2584 2.2352 3.3872 2.3881 2.6002 2.4322 3.0942 3.0942 3.6600 2.5654 2.5654
O4 2.2352 1.2584 3.3872 2.6002 2.3881 3.6600 2.5654 2.5654 2.4322 3.0942 3.0942
C5 1.4597 2.3323 2.3881 2.6002 3.6680 1.0872 1.0928 1.0928 4.3726 3.9939 3.9939
C6 2.3323 1.4597 2.6002 2.3881 3.6680 4.3726 3.9939 3.9939 1.0872 1.0928 1.0928
H7 2.0404 3.2023 2.4322 3.6600 1.0872 4.3726 1.8071 1.8071 5.2105 4.5527 4.5527
H8 2.0954 2.6212 3.0942 2.5654 1.0928 3.9939 1.8071 1.7710 4.5527 4.2072 4.5648
H9 2.0954 2.6212 3.0942 2.5654 1.0928 3.9939 1.8071 1.7710 4.5527 4.5648 4.2072
H10 3.2023 2.0404 3.6600 2.4322 4.3726 1.0872 5.2105 4.5527 4.5527 1.8071 1.8071
H11 2.6212 2.0954 2.5654 3.0942 3.9939 1.0928 4.5527 4.2072 4.5648 1.8071 1.7710
H12 2.6212 2.0954 2.5654 3.0942 3.9939 1.0928 4.5527 4.5648 4.2072 1.8071 1.7710
Maximum atom distance is 5.2105Å between atoms H7 and H10.
picture of (E)-Azodioxymethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 N2 O4 121.882 N1 N2 C6 115.344
N2 N1 O3 121.882 N2 N1 C5 115.344
O3 N1 C5 122.774 O4 N2 C6 122.774
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C5 H7 105.543 N1 C5 H8 109.520
N1 C5 H9 109.520 N2 C6 H10 105.543
N2 C6 H11 109.520 N2 C6 H12 109.520
H7 C5 H8 111.983 H7 C5 H9 111.983
H8 C5 H9 108.245 H10 C6 H11 111.983
H10 C6 H12 111.983 H11 C6 H12 108.245

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