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Geometry for C6N4 (Tetracyanoethylene) 1AG D2H

1910171554
InChI=1S/C6N4/c7-1-5(2-8)6(3-9)4-10 INChIKey=NLDYACGHTUPAQU-UHFFFAOYSA-N

MP2/6-31G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6868   0.6868 0.0000 0.0000
C2 0.0000 0.0000 -0.6868   -0.6868 0.0000 0.0000
C3 0.0000 1.2317 1.4458   1.4458 0.0000 1.2317
C4 0.0000 -1.2317 1.4458   1.4458 0.0000 -1.2317
C5 0.0000 1.2317 -1.4458   -1.4458 0.0000 1.2317
C6 0.0000 -1.2317 -1.4458   -1.4458 0.0000 -1.2317
N7 0.0000 2.2414 2.0728   2.0728 0.0000 2.2414
N8 0.0000 -2.2414 2.0728   2.0728 0.0000 -2.2414
N9 0.0000 2.2414 -2.0728   -2.0728 0.0000 2.2414
N10 0.0000 -2.2414 -2.0728   -2.0728 0.0000 -2.2414
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 N8 N9 N10
C1 1.3737 1.4467 1.4467 2.4628 2.4628 2.6353 2.6353 3.5552 3.5552
C2 1.3737 2.4628 2.4628 1.4467 1.4467 3.5552 3.5552 2.6353 2.6353
C3 1.4467 2.4628 2.4633 2.8916 3.7986 1.1886 3.5292 3.6606 4.9439
C4 1.4467 2.4628 2.4633 3.7986 2.8916 3.5292 1.1886 4.9439 3.6606
C5 2.4628 1.4467 2.8916 3.7986 2.4633 3.6606 4.9439 1.1886 3.5292
C6 2.4628 1.4467 3.7986 2.8916 2.4633 4.9439 3.6606 3.5292 1.1886
N7 2.6353 3.5552 1.1886 3.5292 3.6606 4.9439 4.4828 4.1455 6.1058
N8 2.6353 3.5552 3.5292 1.1886 4.9439 3.6606 4.4828 6.1058 4.1455
N9 3.5552 2.6353 3.6606 4.9439 1.1886 3.5292 4.1455 6.1058 4.4828
N10 3.5552 2.6353 4.9439 3.6606 3.5292 1.1886 6.1058 4.1455 4.4828
Maximum atom distance is 6.1058Å between atoms N7 and N10.
picture of Tetracyanoethylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C5 121.642 C1 C2 C6 121.642
C1 C3 N7 179.806 C1 C4 N8 179.806
C2 C1 C3 121.642 C2 C1 C4 121.642
C2 C5 N9 179.806 C2 C6 N10 179.806
C3 C1 C4 116.716 C5 C2 C6 116.716

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