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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=FULL/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 0.5198   0.0000 -0.0000 0.5198
H2 0.0000 0.0000 1.6143   0.0000 -0.0000 1.6143
C3 0.0000 1.3999 0.0636   0.0000 1.3999 0.0636
C4 1.2124 -0.7000 0.0636   1.2124 -0.7000 0.0636
C5 -1.2124 -0.7000 0.0636   -1.2124 -0.7000 0.0636
N6 0.0000 2.5287 -0.2799   0.0000 2.5287 -0.2799
N7 2.1900 -1.2644 -0.2799   2.1900 -1.2644 -0.2799
N8 -2.1900 -1.2644 -0.2799   -2.1900 -1.2644 -0.2799
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0945 1.4724 1.4724 1.4724 2.6522 2.6522 2.6522
H2 1.0945 2.0891 2.0891 2.0891 3.1595 3.1595 3.1595
C3 1.4724 2.0891 2.4248 2.4248 1.1799 3.4659 3.4659
C4 1.4724 2.0891 2.4248 2.4248 3.4659 1.1799 3.4659
C5 1.4724 2.0891 2.4248 2.4248 3.4659 3.4659 1.1799
N6 2.6522 3.1595 1.1799 3.4659 3.4659 4.3799 4.3799
N7 2.6522 3.1595 3.4659 1.1799 3.4659 4.3799 4.3799
N8 2.6522 3.1595 3.4659 3.4659 1.1799 4.3799 4.3799
Maximum atom distance is 4.3799Å 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 178.878 C1 C4 N7 178.878
C1 C5 N8 178.878 C3 C1 C4 110.856
C3 C1 C5 110.856 C4 C1 C5 110.856
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 108.048 H2 C1 C4 108.048
H2 C1 C5 108.048

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