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Geometry for C(CN)4 (tetracyanomethane) 1A1 TD

1910171554
InChI=1S/C5N4/c6-1-5(2-7,3-8)4-9 INChIKey=XKGUKYPCHPHAJL-UHFFFAOYSA-N

mPW1PW91/TZVP


Point group is Td
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0000   0.0000 0.0000 0.0000
C2 0.8529 0.8529 0.8529   0.8529 0.8529 0.8529
C3 -0.8529 -0.8529 0.8529   0.8529 -0.8529 -0.8529
C4 -0.8529 0.8529 -0.8529   -0.8529 0.8529 -0.8529
C5 0.8529 -0.8529 -0.8529   -0.8529 -0.8529 0.8529
N6 1.5148 1.5148 1.5148   1.5148 1.5148 1.5148
N7 -1.5148 -1.5148 1.5148   1.5148 -1.5148 -1.5148
N8 -1.5148 1.5148 -1.5148   -1.5148 1.5148 -1.5148
N9 1.5148 -1.5148 -1.5148   -1.5148 -1.5148 1.5148
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 N6 N7 N8 N9
C1 1.4772 1.4772 1.4772 1.4772 2.6237 2.6237 2.6237 2.6237
C2 1.4772 2.4123 2.4123 2.4123 1.1464 3.4132 3.4132 3.4132
C3 1.4772 2.4123 2.4123 2.4123 3.4132 1.1464 3.4132 3.4132
C4 1.4772 2.4123 2.4123 2.4123 3.4132 3.4132 1.1464 3.4132
C5 1.4772 2.4123 2.4123 2.4123 3.4132 3.4132 3.4132 1.1464
N6 2.6237 1.1464 3.4132 3.4132 3.4132 4.2844 4.2844 4.2844
N7 2.6237 3.4132 1.1464 3.4132 3.4132 4.2844 4.2844 4.2844
N8 2.6237 3.4132 3.4132 1.1464 3.4132 4.2844 4.2844 4.2844
N9 2.6237 3.4132 3.4132 3.4132 1.1464 4.2844 4.2844 4.2844
Maximum atom distance is 4.2844Å between atoms N6 and N7.
picture of tetracyanomethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N6 180.000 C1 C3 N7 180.000
C1 C4 N8 180.000 C1 C5 N9 180.000
C2 C1 C3 109.471 C2 C1 C4 109.471
C2 C1 C5 109.471 C3 C1 C4 109.471
C3 C1 C5 109.471 C4 C1 C5 109.471

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