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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/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 0.6712   0.6712 0.0000 0.0000
C2 0.0000 0.0000 -0.6712   -0.6712 0.0000 0.0000
C3 0.0000 1.2188 1.4224   1.4224 1.2188 0.0000
C4 0.0000 -1.2188 1.4224   1.4224 -1.2188 0.0000
C5 0.0000 1.2188 -1.4224   -1.4224 1.2188 0.0000
C6 0.0000 -1.2188 -1.4224   -1.4224 -1.2188 0.0000
N7 0.0000 2.1959 2.0343   2.0343 2.1959 0.0000
N8 0.0000 -2.1959 2.0343   2.0343 -2.1959 0.0000
N9 0.0000 2.1959 -2.0343   -2.0343 2.1959 0.0000
N10 0.0000 -2.1959 -2.0343   -2.0343 -2.1959 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 N8 N9 N10
C1 1.3423 1.4317 1.4317 2.4225 2.4225 2.5846 2.5846 3.4844 3.4844
C2 1.3423 2.4225 2.4225 1.4317 1.4317 3.4844 3.4844 2.5846 2.5846
C3 1.4317 2.4225 2.4375 2.8449 3.7463 1.1529 3.4690 3.5922 4.8589
C4 1.4317 2.4225 2.4375 3.7463 2.8449 3.4690 1.1529 4.8589 3.5922
C5 2.4225 1.4317 2.8449 3.7463 2.4375 3.5922 4.8589 1.1529 3.4690
C6 2.4225 1.4317 3.7463 2.8449 2.4375 4.8589 3.5922 3.4690 1.1529
N7 2.5846 3.4844 1.1529 3.4690 3.5922 4.8589 4.3918 4.0685 5.9867
N8 2.5846 3.4844 3.4690 1.1529 4.8589 3.5922 4.3918 5.9867 4.0685
N9 3.4844 2.5846 3.5922 4.8589 1.1529 3.4690 4.0685 5.9867 4.3918
N10 3.4844 2.5846 4.8589 3.5922 3.4690 1.1529 5.9867 4.0685 4.3918
Maximum atom distance is 5.9867Å 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 121.651 C1 C2 C6 121.651
C1 C3 N7 179.599 C1 C4 N8 179.599
C2 C1 C3 121.651 C2 C1 C4 121.651
C2 C5 N9 179.599 C2 C6 N10 179.599
C3 C1 C4 116.698 C5 C2 C6 116.698

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