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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

HF/3-21G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6657   0.6657 0.0000 0.0000
C2 0.0000 0.0000 -0.6657   -0.6657 0.0000 0.0000
C3 0.0000 1.2102 1.4147   1.4147 1.2102 0.0000
C4 0.0000 -1.2102 1.4147   1.4147 -1.2102 0.0000
C5 0.0000 1.2102 -1.4147   -1.4147 1.2102 0.0000
C6 0.0000 -1.2102 -1.4147   -1.4147 -1.2102 0.0000
N7 0.0000 2.1729 2.0228   2.0228 2.1729 0.0000
N8 0.0000 -2.1729 2.0228   2.0228 -2.1729 0.0000
N9 0.0000 2.1729 -2.0228   -2.0228 2.1729 0.0000
N10 0.0000 -2.1729 -2.0228   -2.0228 -2.1729 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 N8 N9 N10
C1 1.3314 1.4232 1.4232 2.4068 2.4068 2.5619 2.5619 3.4568 3.4568
C2 1.3314 2.4068 2.4068 1.4232 1.4232 3.4568 3.4568 2.5619 2.5619
C3 1.4232 2.4068 2.4204 2.8294 3.7234 1.1387 3.4373 3.5698 4.8231
C4 1.4232 2.4068 2.4204 3.7234 2.8294 3.4373 1.1387 4.8231 3.5698
C5 2.4068 1.4232 2.8294 3.7234 2.4204 3.5698 4.8231 1.1387 3.4373
C6 2.4068 1.4232 3.7234 2.8294 2.4204 4.8231 3.5698 3.4373 1.1387
N7 2.5619 3.4568 1.1387 3.4373 3.5698 4.8231 4.3458 4.0456 5.9374
N8 2.5619 3.4568 3.4373 1.1387 4.8231 3.5698 4.3458 5.9374 4.0456
N9 3.4568 2.5619 3.5698 4.8231 1.1387 3.4373 4.0456 5.9374 4.3458
N10 3.4568 2.5619 4.8231 3.5698 3.4373 1.1387 5.9374 4.0456 4.3458
Maximum atom distance is 5.9374Å 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 121.753 C1 C2 C6 121.753
C1 C3 N7 179.472 C1 C4 N8 179.472
C2 C1 C3 121.753 C2 C1 C4 121.753
C2 C5 N9 179.472 C2 C6 N10 179.472
C3 C1 C4 116.494 C5 C2 C6 116.494

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