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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

MP2/6-31G(2df,p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5212   0.0000 0.0000 0.5212
H2 0.0000 0.0000 1.6183   0.0000 0.0000 1.6183
C3 0.0000 1.3964 0.0636   0.0000 1.3964 0.0636
C4 1.2093 -0.6982 0.0636   1.2093 -0.6982 0.0636
C5 -1.2093 -0.6982 0.0636   -1.2093 -0.6982 0.0636
N6 0.0000 2.5185 -0.2805   0.0000 2.5185 -0.2805
N7 2.1811 -1.2592 -0.2805   2.1811 -1.2592 -0.2805
N8 -2.1811 -1.2592 -0.2805   -2.1811 -1.2592 -0.2805
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0972 1.4695 1.4695 1.4695 2.6430 2.6430 2.6430
H2 1.0972 2.0898 2.0898 2.0898 3.1541 3.1541 3.1541
C3 1.4695 2.0898 2.4187 2.4187 1.1736 3.4537 3.4537
C4 1.4695 2.0898 2.4187 2.4187 3.4537 1.1736 3.4537
C5 1.4695 2.0898 2.4187 2.4187 3.4537 3.4537 1.1736
N6 2.6430 3.1541 1.1736 3.4537 3.4537 4.3621 4.3621
N7 2.6430 3.1541 3.4537 1.1736 3.4537 4.3621 4.3621
N8 2.6430 3.1541 3.4537 3.4537 1.1736 4.3621 4.3621
Maximum atom distance is 4.3621Å 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 178.907 C1 C4 N7 178.907
C1 C5 N8 178.907 C3 C1 C4 110.767
C3 C1 C5 110.767 C4 C1 C5 110.767
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 108.143 H2 C1 C4 108.143
H2 C1 C5 108.143

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