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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

QCISD(T)/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 0.5138   0.0000 -0.0000 0.5138
H2 0.0000 0.0000 1.6086   0.0000 -0.0000 1.6086
C3 0.0000 1.4070 0.0596   0.0000 1.4070 0.0596
C4 1.2185 -0.7035 0.0596   1.2185 -0.7035 0.0596
C5 -1.2185 -0.7035 0.0596   -1.2185 -0.7035 0.0596
N6 0.0000 2.5197 -0.2745   0.0000 2.5197 -0.2745
N7 2.1821 -1.2599 -0.2745   2.1821 -1.2599 -0.2745
N8 -2.1821 -1.2599 -0.2745   -2.1821 -1.2599 -0.2745
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0948 1.4785 1.4785 1.4785 2.6402 2.6402 2.6402
H2 1.0948 2.0926 2.0926 2.0926 3.1456 3.1456 3.1456
C3 1.4785 2.0926 2.4370 2.4370 1.1618 3.4620 3.4620
C4 1.4785 2.0926 2.4370 2.4370 3.4620 1.1618 3.4620
C5 1.4785 2.0926 2.4370 2.4370 3.4620 3.4620 1.1618
N6 2.6402 3.1456 1.1618 3.4620 3.4620 4.3643 4.3643
N7 2.6402 3.1456 3.4620 1.1618 3.4620 4.3643 4.3643
N8 2.6402 3.1456 3.4620 3.4620 1.1618 4.3643 4.3643
Maximum atom distance is 4.3643Å 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 178.817 C1 C4 N7 178.817
C1 C5 N8 178.817 C3 C1 C4 111.002
C3 C1 C5 111.002 C4 C1 C5 111.002
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.893 H2 C1 C4 107.893
H2 C1 C5 107.893

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