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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

G2
This model chemistry uses a geometry from MP2=FULL/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 0.6808   0.6808 0.0000 0.0000
C2 0.0000 0.0000 -0.6808   -0.6808 0.0000 0.0000
C3 0.0000 1.2211 1.4311   1.4311 0.0000 1.2211
C4 0.0000 -1.2211 1.4311   1.4311 0.0000 -1.2211
C5 0.0000 1.2211 -1.4311   -1.4311 0.0000 1.2211
C6 0.0000 -1.2211 -1.4311   -1.4311 0.0000 -1.2211
N7 0.0000 2.2152 2.0580   2.0580 0.0000 2.2152
N8 0.0000 -2.2152 2.0580   2.0580 0.0000 -2.2152
N9 0.0000 2.2152 -2.0580   -2.0580 0.0000 2.2152
N10 0.0000 -2.2152 -2.0580   -2.0580 0.0000 -2.2152
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 N8 N9 N10
C1 1.3615 1.4332 1.4332 2.4395 2.4395 2.6085 2.6085 3.5225 3.5225
C2 1.3615 2.4395 2.4395 1.4332 1.4332 3.5225 3.5225 2.6085 2.6085
C3 1.4332 2.4395 2.4423 2.8622 3.7626 1.1753 3.4931 3.6280 4.8972
C4 1.4332 2.4395 2.4423 3.7626 2.8622 3.4931 1.1753 4.8972 3.6280
C5 2.4395 1.4332 2.8622 3.7626 2.4423 3.6280 4.8972 1.1753 3.4931
C6 2.4395 1.4332 3.7626 2.8622 2.4423 4.8972 3.6280 3.4931 1.1753
N7 2.6085 3.5225 1.1753 3.4931 3.6280 4.8972 4.4305 4.1160 6.0474
N8 2.6085 3.5225 3.4931 1.1753 4.8972 3.6280 4.4305 6.0474 4.1160
N9 3.5225 2.6085 3.6280 4.8972 1.1753 3.4931 4.1160 6.0474 4.4305
N10 3.5225 2.6085 4.8972 3.6280 3.4931 1.1753 6.0474 4.1160 4.4305
Maximum atom distance is 6.0474Å 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 121.826 C1 C2 C6 121.826
C1 C3 N7 179.152 C1 C4 N8 179.152
C2 C1 C3 121.826 C2 C1 C4 121.826
C2 C5 N9 179.152 C2 C6 N10 179.152
C3 C1 C4 116.348 C5 C2 C6 116.348

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