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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

PBEPBEultrafine/aug-cc-pVDZ


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 0.8608 0.8608 0.8608   0.8608 0.8608 0.8608
C3 -0.8608 -0.8608 0.8608   0.8608 -0.8608 -0.8608
C4 -0.8608 0.8608 -0.8608   -0.8608 0.8608 -0.8608
C5 0.8608 -0.8608 -0.8608   -0.8608 -0.8608 0.8608
N6 1.5369 1.5369 1.5369   1.5369 1.5369 1.5369
N7 -1.5369 -1.5369 1.5369   1.5369 -1.5369 -1.5369
N8 -1.5369 1.5369 -1.5369   -1.5369 1.5369 -1.5369
N9 1.5369 -1.5369 -1.5369   -1.5369 -1.5369 1.5369
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 N6 N7 N8 N9
C1 1.4909 1.4909 1.4909 1.4909 2.6621 2.6621 2.6621 2.6621
C2 1.4909 2.4346 2.4346 2.4346 1.1712 3.4576 3.4576 3.4576
C3 1.4909 2.4346 2.4346 2.4346 3.4576 1.1712 3.4576 3.4576
C4 1.4909 2.4346 2.4346 2.4346 3.4576 3.4576 1.1712 3.4576
C5 1.4909 2.4346 2.4346 2.4346 3.4576 3.4576 3.4576 1.1712
N6 2.6621 1.1712 3.4576 3.4576 3.4576 4.3471 4.3471 4.3471
N7 2.6621 3.4576 1.1712 3.4576 3.4576 4.3471 4.3471 4.3471
N8 2.6621 3.4576 3.4576 1.1712 3.4576 4.3471 4.3471 4.3471
N9 2.6621 3.4576 3.4576 3.4576 1.1712 4.3471 4.3471 4.3471
Maximum atom distance is 4.3471Å 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.