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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

BLYP/STO-3G


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 0.8888 0.8888 0.8888   0.8888 0.8888 0.8888
C3 -0.8888 -0.8888 0.8888   0.8888 -0.8888 -0.8888
C4 -0.8888 0.8888 -0.8888   -0.8888 0.8888 -0.8888
C5 0.8888 -0.8888 -0.8888   -0.8888 -0.8888 0.8888
N6 1.5911 1.5911 1.5911   1.5911 1.5911 1.5911
N7 -1.5911 -1.5911 1.5911   1.5911 -1.5911 -1.5911
N8 -1.5911 1.5911 -1.5911   -1.5911 1.5911 -1.5911
N9 1.5911 -1.5911 -1.5911   -1.5911 -1.5911 1.5911
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 N6 N7 N8 N9
C1 1.5394 1.5394 1.5394 1.5394 2.7559 2.7559 2.7559 2.7559
C2 1.5394 2.5138 2.5138 2.5138 1.2165 3.5767 3.5767 3.5767
C3 1.5394 2.5138 2.5138 2.5138 3.5767 1.2165 3.5767 3.5767
C4 1.5394 2.5138 2.5138 2.5138 3.5767 3.5767 1.2165 3.5767
C5 1.5394 2.5138 2.5138 2.5138 3.5767 3.5767 3.5767 1.2165
N6 2.7559 1.2165 3.5767 3.5767 3.5767 4.5004 4.5004 4.5004
N7 2.7559 3.5767 1.2165 3.5767 3.5767 4.5004 4.5004 4.5004
N8 2.7559 3.5767 3.5767 1.2165 3.5767 4.5004 4.5004 4.5004
N9 2.7559 3.5767 3.5767 3.5767 1.2165 4.5004 4.5004 4.5004
Maximum atom distance is 4.5004Å 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.