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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

B3LYP/CEP-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 0.5286   0.0000 0.0000 0.5286
H2 0.0000 0.0000 1.6337   0.0000 0.0000 1.6337
C3 0.0000 1.4266 0.0647   -0.2405 1.4062 0.0647
C4 1.2354 -0.7133 0.0647   1.3380 -0.4948 0.0647
C5 -1.2354 -0.7133 0.0647   -1.0975 -0.9113 0.0647
N6 0.0000 2.5612 -0.2843   -0.4318 2.5245 -0.2843
N7 2.2180 -1.2806 -0.2843   2.4022 -0.8883 -0.2843
N8 -2.2180 -1.2806 -0.2843   -1.9704 -1.6362 -0.2843
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1051 1.5001 1.5001 1.5001 2.6871 2.6871 2.6871
H2 1.1051 2.1206 2.1206 2.1206 3.1997 3.1997 3.1997
C3 1.5001 2.1206 2.4709 2.4709 1.1871 3.5171 3.5171
C4 1.5001 2.1206 2.4709 2.4709 3.5171 1.1871 3.5171
C5 1.5001 2.1206 2.4709 2.4709 3.5171 3.5171 1.1871
N6 2.6871 3.1997 1.1871 3.5171 3.5171 4.4361 4.4361
N7 2.6871 3.1997 3.5171 1.1871 3.5171 4.4361 4.4361
N8 2.6871 3.1997 3.5171 3.5171 1.1871 4.4361 4.4361
Maximum atom distance is 4.4361Å 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 179.079 C1 C4 N7 179.079
C1 C5 N8 179.079 C3 C1 C4 110.887
C3 C1 C5 110.887 C4 C1 C5 110.887
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 108.015 H2 C1 C4 108.015
H2 C1 C5 108.015

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