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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/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 0.6704   0.6704 0.0000 0.0000
C2 0.0000 0.0000 -0.6704   -0.6704 0.0000 0.0000
C3 0.0000 1.2213 1.4249   1.4249 1.2213 0.0000
C4 0.0000 -1.2213 1.4249   1.4249 -1.2213 0.0000
C5 0.0000 1.2213 -1.4249   -1.4249 1.2213 0.0000
C6 0.0000 -1.2213 -1.4249   -1.4249 -1.2213 0.0000
N7 0.0000 2.1907 2.0368   2.0368 2.1907 0.0000
N8 0.0000 -2.1907 2.0368   2.0368 -2.1907 0.0000
N9 0.0000 2.1907 -2.0368   -2.0368 2.1907 0.0000
N10 0.0000 -2.1907 -2.0368   -2.0368 -2.1907 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 N8 N9 N10
C1 1.3408 1.4356 1.4356 2.4253 2.4253 2.5819 2.5819 3.4825 3.4825
C2 1.3408 2.4253 2.4253 1.4356 1.4356 3.4825 3.4825 2.5819 2.5819
C3 1.4356 2.4253 2.4427 2.8498 3.7534 1.1463 3.4665 3.5949 4.8606
C4 1.4356 2.4253 2.4427 3.7534 2.8498 3.4665 1.1463 4.8606 3.5949
C5 2.4253 1.4356 2.8498 3.7534 2.4427 3.5949 4.8606 1.1463 3.4665
C6 2.4253 1.4356 3.7534 2.8498 2.4427 4.8606 3.5949 3.4665 1.1463
N7 2.5819 3.4825 1.1463 3.4665 3.5949 4.8606 4.3814 4.0736 5.9826
N8 2.5819 3.4825 3.4665 1.1463 4.8606 3.5949 4.3814 5.9826 4.0736
N9 3.4825 2.5819 3.5949 4.8606 1.1463 3.4665 4.0736 5.9826 4.3814
N10 3.4825 2.5819 4.8606 3.5949 3.4665 1.1463 5.9826 4.0736 4.3814
Maximum atom distance is 5.9826Å 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 121.707 C1 C2 C6 121.707
C1 C3 N7 179.446 C1 C4 N8 179.446
C2 C1 C3 121.707 C2 C1 C4 121.707
C2 C5 N9 179.446 C2 C6 N10 179.446
C3 C1 C4 116.585 C5 C2 C6 116.585

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