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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

mPW1PW91/6-31G(2df,p)


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0639 0.6449 0.0000   0.6455 0.0571 0.0000
N2 0.0639 -0.6449 0.0000   -0.6455 -0.0571 0.0000
O3 -1.1875 1.2009 0.0000   1.4007 -0.9435 0.0000
O4 1.1875 -1.2009 0.0000   -1.4007 0.9435 0.0000
C5 1.1875 1.3956 0.0000   1.1505 1.4262 0.0000
C6 -1.1875 -1.3956 0.0000   -1.1505 -1.4262 0.0000
H7 0.8998 2.4423 0.0000   2.2324 1.3382 0.0000
H8 1.7706 1.1290 0.8826   0.7801 1.9496 0.8826
H9 1.7706 1.1290 -0.8826   0.7801 1.9496 -0.8826
H10 -0.8998 -2.4423 0.0000   -2.2324 -1.3382 0.0000
H11 -1.7706 -1.1290 0.8826   -0.7801 -1.9496 0.8826
H12 -1.7706 -1.1290 -0.8826   -0.7801 -1.9496 -0.8826
Atom - Atom Distances (Å)
  N1 N2 O3 O4 C5 C6 H7 H8 H9 H10 H11 H12
N1 1.2961 1.2536 2.2300 1.4593 2.3294 2.0395 2.0925 2.0925 3.1984 2.6150 2.6150
N2 1.2961 2.2300 1.2536 2.3294 1.4593 3.1984 2.6150 2.6150 2.0395 2.0925 2.0925
O3 1.2536 2.2300 3.3777 2.3829 2.5965 2.4286 3.0878 3.0878 3.6545 2.5587 2.5587
O4 2.2300 1.2536 3.3777 2.5965 2.3829 3.6545 2.5587 2.5587 2.4286 3.0878 3.0878
C5 1.4593 2.3294 2.3829 2.5965 3.6648 1.0855 1.0910 1.0910 4.3688 3.9878 3.9878
C6 2.3294 1.4593 2.5965 2.3829 3.6648 4.3688 3.9878 3.9878 1.0855 1.0910 1.0910
H7 2.0395 3.1984 2.4286 3.6545 1.0855 4.3688 1.8062 1.8062 5.2056 4.5458 4.5458
H8 2.0925 2.6150 3.0878 2.5587 1.0910 3.9878 1.8062 1.7653 4.5458 4.1998 4.5557
H9 2.0925 2.6150 3.0878 2.5587 1.0910 3.9878 1.8062 1.7653 4.5458 4.5557 4.1998
H10 3.1984 2.0395 3.6545 2.4286 4.3688 1.0855 5.2056 4.5458 4.5458 1.8062 1.8062
H11 2.6150 2.0925 2.5587 3.0878 3.9878 1.0910 4.5458 4.1998 4.5557 1.8062 1.7653
H12 2.6150 2.0925 2.5587 3.0878 3.9878 1.0910 4.5458 4.5557 4.1998 1.8062 1.7653
Maximum atom distance is 5.2056Å 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 121.988 N1 N2 C6 115.301
N2 N1 O3 121.988 N2 N1 C5 115.301
O3 N1 C5 122.711 O4 N2 C6 122.711
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C5 H7 105.595 N1 C5 H8 109.428
N1 C5 H9 109.428 N2 C6 H10 105.595
N2 C6 H11 109.428 N2 C6 H12 109.428
H7 C5 H8 112.166 H7 C5 H9 112.166
H8 C5 H9 108.007 H10 C6 H11 112.166
H10 C6 H12 112.166 H11 C6 H12 108.007

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