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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

PBEPBE/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5022   0.0000 0.0000 0.5022
H2 0.0000 0.0000 1.6133   0.0000 0.0000 1.6133
C3 0.0000 1.4122 0.0576   1.0628 0.9299 0.0576
C4 1.2230 -0.7061 0.0576   -1.3368 0.4554 0.0576
C5 -1.2230 -0.7061 0.0576   0.2740 -1.3854 0.0576
N6 0.0000 2.5369 -0.2697   1.9092 1.6706 -0.2697
N7 2.1971 -1.2685 -0.2697   -2.4014 0.8182 -0.2697
N8 -2.1971 -1.2685 -0.2697   0.4921 -2.4887 -0.2697
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1111 1.4806 1.4806 1.4806 2.6518 2.6518 2.6518
H2 1.1111 2.1011 2.1011 2.1011 3.1594 3.1594 3.1594
C3 1.4806 2.1011 2.4460 2.4460 1.1714 3.4814 3.4814
C4 1.4806 2.1011 2.4460 2.4460 3.4814 1.1714 3.4814
C5 1.4806 2.1011 2.4460 2.4460 3.4814 3.4814 1.1714
N6 2.6518 3.1594 1.1714 3.4814 3.4814 4.3941 4.3941
N7 2.6518 3.1594 3.4814 1.1714 3.4814 4.3941 4.3941
N8 2.6518 3.1594 3.4814 3.4814 1.1714 4.3941 4.3941
Maximum atom distance is 4.3941Å 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 178.748 C1 C4 N7 178.748
C1 C5 N8 178.748 C3 C1 C4 111.391
C3 C1 C5 111.391 C4 C1 C5 111.391
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.475 H2 C1 C4 107.475
H2 C1 C5 107.475

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