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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

B3LYPultrafine/6-311G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5000   0.0000 0.0000 0.5000
H2 0.0000 0.0000 1.5988   0.0000 0.0000 1.5988
C3 0.0000 1.4059 0.0569   1.3917 0.1988 0.0569
C4 1.2175 -0.7029 0.0569   -0.8680 1.1059 0.0569
C5 -1.2175 -0.7029 0.0569   -0.5237 -1.3047 0.0569
N6 0.0000 2.5092 -0.2678   2.4840 0.3548 -0.2678
N7 2.1730 -1.2546 -0.2678   -1.5493 1.9737 -0.2678
N8 -2.1730 -1.2546 -0.2678   -0.9347 -2.3286 -0.2678
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0988 1.4740 1.4740 1.4740 2.6240 2.6240 2.6240
H2 1.0988 2.0866 2.0866 2.0866 3.1273 3.1273 3.1273
C3 1.4740 2.0866 2.4350 2.4350 1.1501 3.4504 3.4504
C4 1.4740 2.0866 2.4350 2.4350 3.4504 1.1501 3.4504
C5 1.4740 2.0866 2.4350 2.4350 3.4504 3.4504 1.1501
N6 2.6240 3.1273 1.1501 3.4504 3.4504 4.3460 4.3460
N7 2.6240 3.1273 3.4504 1.1501 3.4504 4.3460 4.3460
N8 2.6240 3.1273 3.4504 3.4504 1.1501 4.3460 4.3460
Maximum atom distance is 4.3460Å 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 178.903 C1 C4 N7 178.903
C1 C5 N8 178.903 C3 C1 C4 111.374
C3 C1 C5 111.374 C4 C1 C5 111.374
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.494 H2 C1 C4 107.494
H2 C1 C5 107.494

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