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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

PBEPBEultrafine/aug-cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3330 0.5885 0.0000   0.6513 -0.1818 0.0000
C2 0.3330 -0.5885 0.0000   -0.6513 0.1818 0.0000
C3 0.3330 1.8404 0.0000   1.7065 0.7656 0.0000
C4 -0.3330 -1.8404 0.0000   -1.7065 -0.7656 0.0000
N5 0.8541 2.8842 0.0000   2.5945 1.5222 0.0000
N6 -0.8541 -2.8842 0.0000   -2.5945 -1.5222 0.0000
H7 -1.4245 0.6124 0.0000   0.9368 -1.2356 0.0000
H8 1.4245 -0.6124 0.0000   -0.9368 1.2356 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 N6 H7 H8
C1 1.3524 1.4181 2.4289 2.5845 3.5116 1.0917 2.1286
C2 1.3524 2.4289 1.4181 3.5116 2.5845 2.1286 1.0917
C3 1.4181 2.4289 3.7406 1.1666 4.8715 2.1440 2.6847
C4 2.4289 1.4181 3.7406 4.8715 1.1666 2.6847 2.1440
N5 2.5845 3.5116 1.1666 4.8715 6.0161 3.2176 3.5429
N6 3.5116 2.5845 4.8715 1.1666 6.0161 3.5429 3.2176
H7 1.0917 2.1286 2.1440 2.6847 3.2176 3.5429 3.1011
H8 2.1286 1.0917 2.6847 2.1440 3.5429 3.2176 3.1011
Maximum atom distance is 6.0161Å 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 122.480 C1 C3 N5 178.514
C2 C1 C3 122.480 C2 C4 N6 178.514
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 120.764 C2 C1 H7 120.764
C3 C1 H7 116.756 C4 C2 H8 116.756

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