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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

mPW1PW91/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4986   0.0000 0.0000 0.4986
H2 0.0000 0.0000 1.5986   0.0000 0.0000 1.5986
C3 0.0000 1.4039 0.0550   1.4039 0.0000 0.0550
C4 1.2158 -0.7019 0.0550   -0.7019 1.2158 0.0550
C5 -1.2158 -0.7019 0.0550   -0.7019 -1.2158 0.0550
N6 0.0000 2.5144 -0.2657   2.5144 -0.0000 -0.2657
N7 2.1775 -1.2572 -0.2657   -1.2572 2.1775 -0.2657
N8 -2.1775 -1.2572 -0.2657   -1.2572 -2.1775 -0.2657
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1000 1.4723 1.4723 1.4723 2.6280 2.6280 2.6280
H2 1.1000 2.0866 2.0866 2.0866 3.1301 3.1301 3.1301
C3 1.4723 2.0866 2.4316 2.4316 1.1558 3.4533 3.4533
C4 1.4723 2.0866 2.4316 2.4316 3.4533 1.1558 3.4533
C5 1.4723 2.0866 2.4316 2.4316 3.4533 3.4533 1.1558
N6 2.6280 3.1301 1.1558 3.4533 3.4533 4.3550 4.3550
N7 2.6280 3.1301 3.4533 1.1558 3.4533 4.3550 4.3550
N8 2.6280 3.1301 3.4533 3.4533 1.1558 4.3550 4.3550
Maximum atom distance is 4.3550Å 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 178.567 C1 C4 N7 178.567
C1 C5 N8 178.567 C3 C1 C4 111.333
C3 C1 C5 111.333 C4 C1 C5 111.333
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.538 H2 C1 C4 107.538
H2 C1 C5 107.538

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