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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

PBEPBE/cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3328 0.5887 0.0000   0.6517 -0.1806 0.0000
C2 0.3328 -0.5887 0.0000   -0.6517 0.1806 0.0000
C3 0.3328 1.8404 0.0000   1.7054 0.7679 0.0000
C4 -0.3328 -1.8404 0.0000   -1.7054 -0.7679 0.0000
N5 0.8561 2.8835 0.0000   2.5910 1.5278 0.0000
N6 -0.8561 -2.8835 0.0000   -2.5910 -1.5278 0.0000
H7 -1.4244 0.6119 0.0000   0.9381 -1.2342 0.0000
H8 1.4244 -0.6119 0.0000   -0.9381 1.2342 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 N6 H7 H8
C1 1.3525 1.4178 2.4291 2.5845 3.5114 1.0918 2.1281
C2 1.3525 2.4291 1.4178 3.5114 2.5845 2.1281 1.0918
C3 1.4178 2.4291 3.7406 1.1669 4.8713 2.1441 2.6842
C4 2.4291 1.4178 3.7406 4.8713 1.1669 2.6842 2.1441
N5 2.5845 3.5114 1.1669 4.8713 6.0158 3.2188 3.5412
N6 3.5114 2.5845 4.8713 1.1669 6.0158 3.5412 3.2188
H7 1.0918 2.1281 2.1441 2.6842 3.2188 3.5412 3.1004
H8 2.1281 1.0918 2.6842 2.1441 3.5412 3.2188 3.1004
Maximum atom distance is 6.0158Å 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 122.513 C1 C3 N5 178.637
C2 C1 C3 122.513 C2 C4 N6 178.637
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 120.700 C2 C1 H7 120.700
C3 C1 H7 116.786 C4 C2 H8 116.786

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