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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

PBE1PBE/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 0.6805   0.6805 0.0000 0.0000
C2 0.0000 0.0000 -0.6805   -0.6805 0.0000 0.0000
C3 0.0000 1.2160 1.4338   1.4338 1.2160 0.0000
C4 0.0000 -1.2160 1.4338   1.4338 -1.2160 0.0000
C5 0.0000 1.2160 -1.4338   -1.4338 1.2160 0.0000
C6 0.0000 -1.2160 -1.4338   -1.4338 -1.2160 0.0000
N7 0.0000 2.1898 2.0618   2.0618 2.1898 0.0000
N8 0.0000 -2.1898 2.0618   2.0618 -2.1898 0.0000
N9 0.0000 2.1898 -2.0618   -2.0618 2.1898 0.0000
N10 0.0000 -2.1898 -2.0618   -2.0618 -2.1898 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 N8 N9 N10
C1 1.3611 1.4304 1.4304 2.4390 2.4390 2.5891 2.5891 3.5094 3.5094
C2 1.3611 2.4390 2.4390 1.4304 1.4304 3.5094 3.5094 2.5891 2.5891
C3 1.4304 2.4390 2.4319 2.8675 3.7599 1.1588 3.4632 3.6287 4.8804
C4 1.4304 2.4390 2.4319 3.7599 2.8675 3.4632 1.1588 4.8804 3.6287
C5 2.4390 1.4304 2.8675 3.7599 2.4319 3.6287 4.8804 1.1588 3.4632
C6 2.4390 1.4304 3.7599 2.8675 2.4319 4.8804 3.6287 3.4632 1.1588
N7 2.5891 3.5094 1.1588 3.4632 3.6287 4.8804 4.3797 4.1237 6.0155
N8 2.5891 3.5094 3.4632 1.1588 4.8804 3.6287 4.3797 6.0155 4.1237
N9 3.5094 2.5891 3.6287 4.8804 1.1588 3.4632 4.1237 6.0155 4.3797
N10 3.5094 2.5891 4.8804 3.6287 3.4632 1.1588 6.0155 4.1237 4.3797
Maximum atom distance is 6.0155Å 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 121.776 C1 C2 C6 121.776
C1 C3 N7 178.957 C1 C4 N8 178.957
C2 C1 C3 121.776 C2 C1 C4 121.776
C2 C5 N9 178.957 C2 C6 N10 178.957
C3 C1 C4 116.449 C5 C2 C6 116.449

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