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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

mPW1PW91/6-31G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5046   0.0000 0.0000 0.5046
H2 0.0000 0.0000 1.6043   0.0000 0.0000 1.6043
C3 0.0000 1.4026 0.0584   1.4026 0.0000 0.0584
C4 1.2147 -0.7013 0.0584   -0.7013 1.2147 0.0584
C5 -1.2147 -0.7013 0.0584   -0.7013 -1.2147 0.0584
N6 0.0000 2.5105 -0.2706   2.5105 0.0000 -0.2706
N7 2.1742 -1.2553 -0.2706   -1.2553 2.1742 -0.2706
N8 -2.1742 -1.2553 -0.2706   -1.2553 -2.1742 -0.2706
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0997 1.4718 1.4718 1.4718 2.6275 2.6275 2.6275
H2 1.0997 2.0873 2.0873 2.0873 3.1334 3.1334 3.1334
C3 1.4718 2.0873 2.4293 2.4293 1.1558 3.4496 3.4496
C4 1.4718 2.0873 2.4293 2.4293 3.4496 1.1558 3.4496
C5 1.4718 2.0873 2.4293 2.4293 3.4496 3.4496 1.1558
N6 2.6275 3.1334 1.1558 3.4496 3.4496 4.3484 4.3484
N7 2.6275 3.1334 3.4496 1.1558 3.4496 4.3484 4.3484
N8 2.6275 3.1334 3.4496 3.4496 1.1558 4.3484 4.3484
Maximum atom distance is 4.3484Å 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 178.897 C1 C4 N7 178.897
C1 C5 N8 178.897 C3 C1 C4 111.234
C3 C1 C5 111.234 C4 C1 C5 111.234
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.645 H2 C1 C4 107.645
H2 C1 C5 107.645

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