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

wB97X-D/cc-pVDZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6781   0.6781 0.0000 0.0000
C2 0.0000 0.0000 -0.6781   -0.6781 0.0000 0.0000
C3 0.0000 1.2210 1.4334   1.4334 1.2210 0.0000
C4 0.0000 -1.2210 1.4334   1.4334 -1.2210 0.0000
C5 0.0000 1.2210 -1.4334   -1.4334 1.2210 0.0000
C6 0.0000 -1.2210 -1.4334   -1.4334 -1.2210 0.0000
N7 0.0000 2.1985 2.0513   2.0513 2.1985 0.0000
N8 0.0000 -2.1985 2.0513   2.0513 -2.1985 0.0000
N9 0.0000 2.1985 -2.0513   -2.0513 2.1985 0.0000
N10 0.0000 -2.1985 -2.0513   -2.0513 -2.1985 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 N8 N9 N10
C1 1.3563 1.4357 1.4357 2.4391 2.4391 2.5921 2.5921 3.5048 3.5048
C2 1.3563 2.4391 2.4391 1.4357 1.4357 3.5048 3.5048 2.5921 2.5921
C3 1.4357 2.4391 2.4420 2.8667 3.7658 1.1564 3.4749 3.6191 4.8822
C4 1.4357 2.4391 2.4420 3.7658 2.8667 3.4749 1.1564 4.8822 3.6191
C5 2.4391 1.4357 2.8667 3.7658 2.4420 3.6191 4.8822 1.1564 3.4749
C6 2.4391 1.4357 3.7658 2.8667 2.4420 4.8822 3.6191 3.4749 1.1564
N7 2.5921 3.5048 1.1564 3.4749 3.6191 4.8822 4.3971 4.1025 6.0138
N8 2.5921 3.5048 3.4749 1.1564 4.8822 3.6191 4.3971 6.0138 4.1025
N9 3.5048 2.5921 3.6191 4.8822 1.1564 3.4749 4.1025 6.0138 4.3971
N10 3.5048 2.5921 4.8822 3.6191 3.4749 1.1564 6.0138 4.1025 4.3971
Maximum atom distance is 6.0138Å 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 121.737 C1 C2 C6 121.737
C1 C3 N7 179.439 C1 C4 N8 179.439
C2 C1 C3 121.737 C2 C1 C4 121.737
C2 C5 N9 179.439 C2 C6 N10 179.439
C3 C1 C4 116.526 C5 C2 C6 116.526

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