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Geometry for C4N2 (2-Butynedinitrile) 1Σg D*H

1910171554
InChI=1S/C4N2/c5-3-1-2-4-6 INChIKey=ZEHZNAXXOOYTJM-UHFFFAOYSA-N

mPW1PW91/6-31G


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6090
C2 0.0000 0.0000 -0.6090
C3 0.0000 0.0000 1.9709
C4 0.0000 0.0000 -1.9709
N5 0.0000 0.0000 3.1456
N6 0.0000 0.0000 -3.1456
Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 N6
C1 1.2180 1.3619 2.5800 2.5366 3.7546
C2 1.2180 2.5800 1.3619 3.7546 2.5366
C3 1.3619 2.5800 3.9419 1.1747 5.1165
C4 2.5800 1.3619 3.9419 5.1165 1.1747
N5 2.5366 3.7546 1.1747 5.1165 6.2912
N6 3.7546 2.5366 5.1165 1.1747 6.2912
Maximum atom distance is 6.2912Å between atoms N5 and N6.
picture of 2-Butynedinitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 180.000 C1 C3 N5 180.000
C2 C1 C3 180.000 C2 C4 N6 180.000

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