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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

MP2/CEP-31G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3523 0.6022 0.0000   0.6704 -0.1931 0.0000
C2 0.3523 -0.6022 0.0000   -0.6704 0.1931 0.0000
C3 0.3523 1.8967 0.0000   1.7514 0.8088 0.0000
C4 -0.3523 -1.8967 0.0000   -1.7514 -0.8088 0.0000
N5 0.9260 2.9856 0.0000   2.6655 1.6330 0.0000
N6 -0.9260 -2.9856 0.0000   -2.6655 -1.6330 0.0000
H7 -1.4515 0.6188 0.0000   0.9574 -1.2543 0.0000
H8 1.4515 -0.6188 0.0000   -0.9574 1.2543 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 N6 H7 H8
C1 1.3953 1.4739 2.4988 2.7046 3.6334 1.0993 2.1782
C2 1.3953 2.4988 1.4739 3.6334 2.7046 2.1782 1.0993
C3 1.4739 2.4988 3.8583 1.2308 5.0469 2.2106 2.7452
C4 2.4988 1.4739 3.8583 5.0469 1.2308 2.7452 2.2106
N5 2.7046 3.6334 1.2308 5.0469 6.2519 3.3548 3.6426
N6 3.6334 2.7046 5.0469 1.2308 6.2519 3.6426 3.3548
H7 1.0993 2.1782 2.2106 2.7452 3.3548 3.6426 3.1558
H8 2.1782 1.0993 2.7452 2.2106 3.6426 3.3548 3.1558
Maximum atom distance is 6.2519Å 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 121.107 C1 C3 N5 179.220
C2 C1 C3 121.107 C2 C4 N6 179.220
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 121.200 C2 C1 H7 121.200
C3 C1 H7 117.693 C4 C2 H8 117.693

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