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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

CCD/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 0.6786   0.6786 0.0000 0.0000
C2 0.0000 0.0000 -0.6786   -0.6786 0.0000 0.0000
C3 0.0000 1.2288 1.4370   1.4370 1.2288 0.0000
C4 0.0000 -1.2288 1.4370   1.4370 -1.2288 0.0000
C5 0.0000 1.2288 -1.4370   -1.4370 1.2288 0.0000
C6 0.0000 -1.2288 -1.4370   -1.4370 -1.2288 0.0000
N7 0.0000 2.2129 2.0575   2.0575 2.2129 0.0000
N8 0.0000 -2.2129 2.0575   2.0575 -2.2129 0.0000
N9 0.0000 2.2129 -2.0575   -2.0575 2.2129 0.0000
N10 0.0000 -2.2129 -2.0575   -2.0575 -2.2129 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 N8 N9 N10
C1 1.3572 1.4440 1.4440 2.4465 2.4465 2.6074 2.6074 3.5190 3.5190
C2 1.3572 2.4465 2.4465 1.4440 1.4440 3.5190 3.5190 2.6074 2.6074
C3 1.4440 2.4465 2.4577 2.8739 3.7815 1.1634 3.4972 3.6304 4.9048
C4 1.4440 2.4465 2.4577 3.7815 2.8739 3.4972 1.1634 4.9048 3.6304
C5 2.4465 1.4440 2.8739 3.7815 2.4577 3.6304 4.9048 1.1634 3.4972
C6 2.4465 1.4440 3.7815 2.8739 2.4577 4.9048 3.6304 3.4972 1.1634
N7 2.6074 3.5190 1.1634 3.4972 3.6304 4.9048 4.4258 4.1150 6.0433
N8 2.6074 3.5190 3.4972 1.1634 4.9048 3.6304 4.4258 6.0433 4.1150
N9 3.5190 2.6074 3.6304 4.9048 1.1634 3.4972 4.1150 6.0433 4.4258
N10 3.5190 2.6074 4.9048 3.6304 3.4972 1.1634 6.0433 4.1150 4.4258
Maximum atom distance is 6.0433Å 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 121.680 C1 C2 C6 121.680
C1 C3 N7 179.445 C1 C4 N8 179.445
C2 C1 C3 121.680 C2 C1 C4 121.680
C2 C5 N9 179.445 C2 C6 N10 179.445
C3 C1 C4 116.640 C5 C2 C6 116.640

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