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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

HSEh1PBE/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 0.6807   0.6807 0.0000 0.0000
C2 0.0000 0.0000 -0.6807   -0.6807 0.0000 0.0000
C3 0.0000 1.2155 1.4337   1.4337 1.2155 0.0000
C4 0.0000 -1.2155 1.4337   1.4337 -1.2155 0.0000
C5 0.0000 1.2155 -1.4337   -1.4337 1.2155 0.0000
C6 0.0000 -1.2155 -1.4337   -1.4337 -1.2155 0.0000
N7 0.0000 2.1889 2.0623   2.0623 2.1889 0.0000
N8 0.0000 -2.1889 2.0623   2.0623 -2.1889 0.0000
N9 0.0000 2.1889 -2.0623   -2.0623 2.1889 0.0000
N10 0.0000 -2.1889 -2.0623   -2.0623 -2.1889 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 N8 N9 N10
C1 1.3613 1.4299 1.4299 2.4389 2.4389 2.5884 2.5884 3.5092 3.5092
C2 1.3613 2.4389 2.4389 1.4299 1.4299 3.5092 3.5092 2.5884 2.5884
C3 1.4299 2.4389 2.4311 2.8673 3.7592 1.1587 3.4620 3.6289 4.8797
C4 1.4299 2.4389 2.4311 3.7592 2.8673 3.4620 1.1587 4.8797 3.6289
C5 2.4389 1.4299 2.8673 3.7592 2.4311 3.6289 4.8797 1.1587 3.4620
C6 2.4389 1.4299 3.7592 2.8673 2.4311 4.8797 3.6289 3.4620 1.1587
N7 2.5884 3.5092 1.1587 3.4620 3.6289 4.8797 4.3777 4.1245 6.0147
N8 2.5884 3.5092 3.4620 1.1587 4.8797 3.6289 4.3777 6.0147 4.1245
N9 3.5092 2.5884 3.6289 4.8797 1.1587 3.4620 4.1245 6.0147 4.3777
N10 3.5092 2.5884 4.8797 3.6289 3.4620 1.1587 6.0147 4.1245 4.3777
Maximum atom distance is 6.0147Å 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 121.777 C1 C2 C6 121.777
C1 C3 N7 178.921 C1 C4 N8 178.921
C2 C1 C3 121.777 C2 C1 C4 121.777
C2 C5 N9 178.921 C2 C6 N10 178.921
C3 C1 C4 116.446 C5 C2 C6 116.446

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