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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

MP3/6-31+G**


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6788   0.6788 0.0000 0.0000
C2 0.0000 0.0000 -0.6788   -0.6788 0.0000 0.0000
C3 0.0000 1.2279 1.4367   1.4367 1.2279 0.0000
C4 0.0000 -1.2279 1.4367   1.4367 -1.2279 0.0000
C5 0.0000 1.2279 -1.4367   -1.4367 1.2279 0.0000
C6 0.0000 -1.2279 -1.4367   -1.4367 -1.2279 0.0000
N7 0.0000 2.2078 2.0554   2.0554 2.2078 0.0000
N8 0.0000 -2.2078 2.0554   2.0554 -2.2078 0.0000
N9 0.0000 2.2078 -2.0554   -2.0554 2.2078 0.0000
N10 0.0000 -2.2078 -2.0554   -2.0554 -2.2078 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 N8 N9 N10
C1 1.3577 1.4429 1.4429 2.4461 2.4461 2.6018 2.6018 3.5143 3.5143
C2 1.3577 2.4461 2.4461 1.4429 1.4429 3.5143 3.5143 2.6018 2.6018
C3 1.4429 2.4461 2.4558 2.8734 3.7799 1.1589 3.4910 3.6270 4.8989
C4 1.4429 2.4461 2.4558 3.7799 2.8734 3.4910 1.1589 4.8989 3.6270
C5 2.4461 1.4429 2.8734 3.7799 2.4558 3.6270 4.8989 1.1589 3.4910
C6 2.4461 1.4429 3.7799 2.8734 2.4558 4.8989 3.6270 3.4910 1.1589
N7 2.6018 3.5143 1.1589 3.4910 3.6270 4.8989 4.4156 4.1108 6.0330
N8 2.6018 3.5143 3.4910 1.1589 4.8989 3.6270 4.4156 6.0330 4.1108
N9 3.5143 2.6018 3.6270 4.8989 1.1589 3.4910 4.1108 6.0330 4.4156
N10 3.5143 2.6018 4.8989 3.6270 3.4910 1.1589 6.0330 4.1108 4.4156
Maximum atom distance is 6.0330Å 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 121.682 C1 C2 C6 121.682
C1 C3 N7 179.413 C1 C4 N8 179.413
C2 C1 C3 121.682 C2 C1 C4 121.682
C2 C5 N9 179.413 C2 C6 N10 179.413
C3 C1 C4 116.636 C5 C2 C6 116.636

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