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Geometry for CH(CN)3 (tricyanomethane) 1A1 C3V

1910171554
nChI=1S/C4HN3/c5-1-4(2-6)3-7/h4H INChIKey=HFWIMJHBCIGYFH-UHFFFAOYSA-N

CCSD(T)=FULL/cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5079   0.0000 -0.0000 0.5079
H2 0.0000 0.0000 1.5992   0.0000 -0.0000 1.5992
C3 0.0000 1.3997 0.0577   0.0000 1.3997 0.0577
C4 1.2122 -0.6998 0.0577   1.2122 -0.6998 0.0577
C5 -1.2122 -0.6998 0.0577   -1.2122 -0.6998 0.0577
N6 0.0000 2.5094 -0.2707   0.0000 2.5094 -0.2707
N7 2.1732 -1.2547 -0.2707   2.1732 -1.2547 -0.2707
N8 -2.1732 -1.2547 -0.2707   -2.1732 -1.2547 -0.2707
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0913 1.4703 1.4703 1.4703 2.6274 2.6274 2.6274
H2 1.0913 2.0821 2.0821 2.0821 3.1294 3.1294 3.1294
C3 1.4703 2.0821 2.4243 2.4243 1.1573 3.4462 3.4462
C4 1.4703 2.0821 2.4243 2.4243 3.4462 1.1573 3.4462
C5 1.4703 2.0821 2.4243 2.4243 3.4462 3.4462 1.1573
N6 2.6274 3.1294 1.1573 3.4462 3.4462 4.3464 4.3464
N7 2.6274 3.1294 3.4462 1.1573 3.4462 4.3464 4.3464
N8 2.6274 3.1294 3.4462 3.4462 1.1573 4.3464 4.3464
Maximum atom distance is 4.3464Å between atoms N7 and N8.
picture of tricyanomethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 N6 178.660 C1 C4 N7 178.660
C1 C5 N8 178.660 C3 C1 C4 111.063
C3 C1 C5 111.063 C4 C1 C5 111.063
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.828 H2 C1 C4 107.828
H2 C1 C5 107.828

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