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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

CID/6-311G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6696   0.6696 0.0000 0.0000
C2 0.0000 0.0000 -0.6696   -0.6696 0.0000 0.0000
C3 0.0000 1.2198 1.4228   1.4228 0.0000 1.2198
C4 0.0000 -1.2198 1.4228   1.4228 0.0000 -1.2198
C5 0.0000 1.2198 -1.4228   -1.4228 0.0000 1.2198
C6 0.0000 -1.2198 -1.4228   -1.4228 0.0000 -1.2198
N7 0.0000 2.1815 2.0329   2.0329 0.0000 2.1815
N8 0.0000 -2.1815 2.0329   2.0329 0.0000 -2.1815
N9 0.0000 2.1815 -2.0329   -2.0329 0.0000 2.1815
N10 0.0000 -2.1815 -2.0329   -2.0329 0.0000 -2.1815
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 N8 N9 N10
C1 1.3391 1.4336 1.4336 2.4219 2.4219 2.5725 2.5725 3.4731 3.4731
C2 1.3391 2.4219 2.4219 1.4336 1.4336 3.4731 3.4731 2.5725 2.5725
C3 1.4336 2.4219 2.4395 2.8456 3.7481 1.1389 3.4555 3.5870 4.8487
C4 1.4336 2.4219 2.4395 3.7481 2.8456 3.4555 1.1389 4.8487 3.5870
C5 2.4219 1.4336 2.8456 3.7481 2.4395 3.5870 4.8487 1.1389 3.4555
C6 2.4219 1.4336 3.7481 2.8456 2.4395 4.8487 3.5870 3.4555 1.1389
N7 2.5725 3.4731 1.1389 3.4555 3.5870 4.8487 4.3630 4.0657 5.9637
N8 2.5725 3.4731 3.4555 1.1389 4.8487 3.5870 4.3630 5.9637 4.0657
N9 3.4731 2.5725 3.5870 4.8487 1.1389 3.4555 4.0657 5.9637 4.3630
N10 3.4731 2.5725 4.8487 3.5870 3.4555 1.1389 5.9637 4.0657 4.3630
Maximum atom distance is 5.9637Å 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 121.695 C1 C2 C6 121.695
C1 C3 N7 179.306 C1 C4 N8 179.306
C2 C1 C3 121.695 C2 C1 C4 121.695
C2 C5 N9 179.306 C2 C6 N10 179.306
C3 C1 C4 116.609 C5 C2 C6 116.609

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