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Geometry for C4H2N2 (Fumaronitrile) 1Ag C2H

1910171554
InChI=1S/C4H2N2/c5-3-1-2-4-6/h1-2H/b2-1+ INChIKey=KYPOHTVBFVELTG-OWOJBTEDSA-N

HF/STO-3G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3349 0.5710 0.0000   0.6351 -0.1868 0.0000
C2 0.3349 -0.5710 0.0000   -0.6351 0.1868 0.0000
C3 0.3349 1.8655 0.0000   1.7291 0.7762 0.0000
C4 -0.3349 -1.8655 0.0000   -1.7291 -0.7762 0.0000
N5 0.8631 2.8952 0.0000   2.6004 1.5378 0.0000
N6 -0.8631 -2.8952 0.0000   -2.6004 -1.5378 0.0000
H7 -1.4211 0.5949 0.0000   0.9210 -1.2350 0.0000
H8 1.4211 -0.5949 0.0000   -0.9210 1.2350 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 N6 H7 H8
C1 1.3240 1.4575 2.4366 2.6147 3.5062 1.0865 2.1078
C2 1.3240 2.4366 1.4575 3.5062 2.6147 2.1078 1.0865
C3 1.4575 2.4366 3.7907 1.1573 4.9091 2.1675 2.6895
C4 2.4366 1.4575 3.7907 4.9091 1.1573 2.6895 2.1675
N5 2.6147 3.5062 1.1573 4.9091 6.0422 3.2418 3.5344
N6 3.5062 2.6147 4.9091 1.1573 6.0422 3.5344 3.2418
H7 1.0865 2.1078 2.1675 2.6895 3.2418 3.5344 3.0812
H8 2.1078 1.0865 2.6895 2.1675 3.5344 3.2418 3.0812
Maximum atom distance is 6.0422Å between atoms N5 and N6.
picture of Fumaronitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 122.252 C1 C3 N5 179.800
C2 C1 C3 122.252 C2 C4 N6 179.800
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 121.647 C2 C1 H7 121.647
C3 C1 H7 116.101 C4 C2 H8 116.101

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