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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

mPW1PW91/cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3350 0.5832 0.0000   0.6470 -0.1838 0.0000
C2 0.3350 -0.5832 0.0000   -0.6470 0.1838 0.0000
C3 0.3350 1.8396 0.0000   1.7037 0.7704 0.0000
C4 -0.3350 -1.8396 0.0000   -1.7037 -0.7704 0.0000
N5 0.8622 2.8749 0.0000   2.5806 1.5326 0.0000
N6 -0.8622 -2.8749 0.0000   -2.5806 -1.5326 0.0000
H7 -1.4261 0.6068 0.0000   0.9340 -1.2368 0.0000
H8 1.4261 -0.6068 0.0000   -0.9340 1.2368 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 N6 H7 H8
C1 1.3452 1.4239 2.4228 2.5856 3.4980 1.0913 2.1255
C2 1.3452 2.4228 1.4239 3.4980 2.5856 2.1255 1.0913
C3 1.4239 2.4228 3.7397 1.1618 4.8641 2.1497 2.6786
C4 2.4228 1.4239 3.7397 4.8641 1.1618 2.6786 2.1497
N5 2.5856 3.4980 1.1618 4.8641 6.0028 3.2219 3.5270
N6 3.4980 2.5856 4.8641 1.1618 6.0028 3.5270 3.2219
H7 1.0913 2.1255 2.1497 2.6786 3.2219 3.5270 3.0996
H8 2.1255 1.0913 2.6786 2.1497 3.5270 3.2219 3.0996
Maximum atom distance is 6.0028Å 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 122.053 C1 C3 N5 178.912
C2 C1 C3 122.053 C2 C4 N6 178.912
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 121.112 C2 C1 H7 121.112
C3 C1 H7 116.835 C4 C2 H8 116.835

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