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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

B3LYP/CEP-121G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5159   0.0000 0.0000 0.5159
H2 0.0000 0.0000 1.6170   0.0000 0.0000 1.6170
C3 0.0000 1.4235 0.0609   -0.2351 1.4039 0.0609
C4 1.2328 -0.7118 0.0609   1.3334 -0.4983 0.0609
C5 -1.2328 -0.7118 0.0609   -1.0983 -0.9056 0.0609
N6 0.0000 2.5544 -0.2766   -0.4219 2.5193 -0.2766
N7 2.2122 -1.2772 -0.2766   2.3928 -0.8943 -0.2766
N8 -2.2122 -1.2772 -0.2766   -1.9708 -1.6251 -0.2766
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1011 1.4945 1.4945 1.4945 2.6745 2.6745 2.6745
H2 1.1011 2.1090 2.1090 2.1090 3.1798 3.1798 3.1798
C3 1.4945 2.1090 2.4656 2.4656 1.1802 3.5074 3.5074
C4 1.4945 2.1090 2.4656 2.4656 3.5074 1.1802 3.5074
C5 1.4945 2.1090 2.4656 2.4656 3.5074 3.5074 1.1802
N6 2.6745 3.1798 1.1802 3.5074 3.5074 4.4244 4.4244
N7 2.6745 3.1798 3.5074 1.1802 3.5074 4.4244 4.4244
N8 2.6745 3.1798 3.5074 3.5074 1.1802 4.4244 4.4244
Maximum atom distance is 4.4244Å between atoms N6 and N7.
picture of tricyanomethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 N6 178.887 C1 C4 N7 178.887
C1 C5 N8 178.887 C3 C1 C4 111.158
C3 C1 C5 111.158 C4 C1 C5 111.158
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.726 H2 C1 C4 107.726
H2 C1 C5 107.726

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