return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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/SDD


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6907   0.6907 0.0000 0.0000
C2 0.0000 0.0000 -0.6907   -0.6907 0.0000 0.0000
C3 0.0000 1.2371 1.4554   1.4554 1.2371 0.0000
C4 0.0000 -1.2371 1.4554   1.4554 -1.2371 0.0000
C5 0.0000 1.2371 -1.4554   -1.4554 1.2371 0.0000
C6 0.0000 -1.2371 -1.4554   -1.4554 -1.2371 0.0000
N7 0.0000 2.2477 2.0933   2.0933 2.2477 0.0000
N8 0.0000 -2.2477 2.0933   2.0933 -2.2477 0.0000
N9 0.0000 2.2477 -2.0933   -2.0933 2.2477 0.0000
N10 0.0000 -2.2477 -2.0933   -2.0933 -2.2477 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 N8 N9 N10
C1 1.3813 1.4544 1.4544 2.4771 2.4771 2.6494 2.6494 3.5780 3.5780
C2 1.3813 2.4771 2.4771 1.4544 1.4544 3.5780 3.5780 2.6494 2.6494
C3 1.4544 2.4771 2.4743 2.9107 3.8203 1.1951 3.5428 3.6897 4.9736
C4 1.4544 2.4771 2.4743 3.8203 2.9107 3.5428 1.1951 4.9736 3.6897
C5 2.4771 1.4544 2.9107 3.8203 2.4743 3.6897 4.9736 1.1951 3.5428
C6 2.4771 1.4544 3.8203 2.9107 2.4743 4.9736 3.6897 3.5428 1.1951
N7 2.6494 3.5780 1.1951 3.5428 3.6897 4.9736 4.4954 4.1865 6.1429
N8 2.6494 3.5780 3.5428 1.1951 4.9736 3.6897 4.4954 6.1429 4.1865
N9 3.5780 2.6494 3.6897 4.9736 1.1951 3.5428 4.1865 6.1429 4.4954
N10 3.5780 2.6494 4.9736 3.6897 3.5428 1.1951 6.1429 4.1865 4.4954
Maximum atom distance is 6.1429Å 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 121.721 C1 C2 C6 121.721
C1 C3 N7 179.459 C1 C4 N8 179.459
C2 C1 C3 121.721 C2 C1 C4 121.721
C2 C5 N9 179.459 C2 C6 N10 179.459
C3 C1 C4 116.558 C5 C2 C6 116.558

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