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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

HSEh1PBE/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 0.5026   0.0000 0.0000 0.5026
H2 0.0000 0.0000 1.6060   0.0000 0.0000 1.6060
C3 0.0000 1.4034 0.0605   0.0000 1.4034 0.0605
C4 1.2154 -0.7017 0.0605   1.2154 -0.7017 0.0605
C5 -1.2154 -0.7017 0.0605   -1.2154 -0.7017 0.0605
N6 0.0000 2.5223 -0.2720   0.0000 2.5223 -0.2720
N7 2.1844 -1.2611 -0.2720   2.1844 -1.2611 -0.2720
N8 -2.1844 -1.2611 -0.2720   -2.1844 -1.2611 -0.2720
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1034 1.4714 1.4714 1.4714 2.6385 2.6385 2.6385
H2 1.1034 2.0875 2.0875 2.0875 3.1446 3.1446 3.1446
C3 1.4714 2.0875 2.4307 2.4307 1.1673 3.4615 3.4615
C4 1.4714 2.0875 2.4307 2.4307 3.4615 1.1673 3.4615
C5 1.4714 2.0875 2.4307 2.4307 3.4615 3.4615 1.1673
N6 2.6385 3.1446 1.1673 3.4615 3.4615 4.3687 4.3687
N7 2.6385 3.1446 3.4615 1.1673 3.4615 4.3687 4.3687
N8 2.6385 3.1446 3.4615 3.4615 1.1673 4.3687 4.3687
Maximum atom distance is 4.3687Å 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 179.067 C1 C4 N7 179.067
C1 C5 N8 179.067 C3 C1 C4 111.383
C3 C1 C5 111.383 C4 C1 C5 111.383
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.484 H2 C1 C4 107.484
H2 C1 C5 107.484

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