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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

B2PLYP/6-311G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3358 0.5829 0.0000   0.6471 -0.1840 0.0000
C2 0.3358 -0.5829 0.0000   -0.6471 0.1840 0.0000
C3 0.3358 1.8402 0.0000   1.7034 0.7731 0.0000
C4 -0.3358 -1.8402 0.0000   -1.7034 -0.7731 0.0000
N5 0.8669 2.8752 0.0000   2.5782 1.5399 0.0000
N6 -0.8669 -2.8752 0.0000   -2.5782 -1.5399 0.0000
H7 -1.4197 0.6037 0.0000   0.9308 -1.2303 0.0000
H8 1.4197 -0.6037 0.0000   -0.9308 1.2303 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 N6 H7 H8
C1 1.3455 1.4254 2.4232 2.5886 3.4987 1.0841 2.1189
C2 1.3455 2.4232 1.4254 3.4987 2.5886 2.1189 1.0841
C3 1.4254 2.4232 3.7413 1.1632 4.8664 2.1473 2.6735
C4 2.4232 1.4254 3.7413 4.8664 1.1632 2.6735 2.1473
N5 2.5886 3.4987 1.1632 4.8664 6.0060 3.2230 3.5226
N6 3.4987 2.5886 4.8664 1.1632 6.0060 3.5226 3.2230
H7 1.0841 2.1189 2.1473 2.6735 3.2230 3.5226 3.0854
H8 2.1189 1.0841 2.6735 2.1473 3.5226 3.2230 3.0854
Maximum atom distance is 6.0060Å 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 121.945 C1 C3 N5 179.054
C2 C1 C3 121.945 C2 C4 N6 179.054
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 121.044 C2 C1 H7 121.044
C3 C1 H7 117.011 C4 C2 H8 117.011

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