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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 0.5154   0.0000 -0.0000 0.5154
H2 0.0000 0.0000 1.6202   0.0000 -0.0000 1.6202
C3 0.0000 1.4206 0.0616   0.0000 1.4206 0.0616
C4 1.2303 -0.7103 0.0616   1.2303 -0.7103 0.0616
C5 -1.2303 -0.7103 0.0616   -1.2303 -0.7103 0.0616
N6 0.0000 2.5738 -0.2772   0.0000 2.5738 -0.2772
N7 2.2290 -1.2869 -0.2772   2.2290 -1.2869 -0.2772
N8 -2.2290 -1.2869 -0.2772   -2.2290 -1.2869 -0.2772
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1048 1.4913 1.4913 1.4913 2.6931 2.6931 2.6931
H2 1.1048 2.1089 2.1089 2.1089 3.1976 3.1976 3.1976
C3 1.4913 2.1089 2.4605 2.4605 1.2019 3.5233 3.5233
C4 1.4913 2.1089 2.4605 2.4605 3.5233 1.2019 3.5233
C5 1.4913 2.1089 2.4605 2.4605 3.5233 3.5233 1.2019
N6 2.6931 3.1976 1.2019 3.5233 3.5233 4.4579 4.4579
N7 2.6931 3.1976 3.5233 1.2019 3.5233 4.4579 4.4579
N8 2.6931 3.1976 3.5233 3.5233 1.2019 4.4579 4.4579
Maximum atom distance is 4.4579Å 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 178.658 C1 C4 N7 178.658
C1 C5 N8 178.658 C3 C1 C4 111.169
C3 C1 C5 111.169 C4 C1 C5 111.169
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.715 H2 C1 C4 107.715
H2 C1 C5 107.715

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