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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

CCD/aug-cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5076   0.0000 0.0000 0.5076
H2 0.0000 0.0000 1.6006   0.0000 0.0000 1.6006
C3 0.0000 1.4041 0.0572   0.0000 1.4041 0.0572
C4 1.2160 -0.7021 0.0572   1.2160 -0.7021 0.0572
C5 -1.2160 -0.7021 0.0572   -1.2160 -0.7021 0.0572
N6 0.0000 2.5071 -0.2703   0.0000 2.5071 -0.2703
N7 2.1712 -1.2536 -0.2703   2.1712 -1.2536 -0.2703
N8 -2.1712 -1.2536 -0.2703   -2.1712 -1.2536 -0.2703
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0929 1.4746 1.4746 1.4746 2.6250 2.6250 2.6250
H2 1.0929 2.0865 2.0865 2.0865 3.1282 3.1282 3.1282
C3 1.4746 2.0865 2.4320 2.4320 1.1506 3.4474 3.4474
C4 1.4746 2.0865 2.4320 2.4320 3.4474 1.1506 3.4474
C5 1.4746 2.0865 2.4320 2.4320 3.4474 3.4474 1.1506
N6 2.6250 3.1282 1.1506 3.4474 3.4474 4.3425 4.3425
N7 2.6250 3.1282 3.4474 1.1506 3.4474 4.3425 4.3425
N8 2.6250 3.1282 3.4474 3.4474 1.1506 4.3425 4.3425
Maximum atom distance is 4.3425Å 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 178.756 C1 C4 N7 178.756
C1 C5 N8 178.756 C3 C1 C4 111.104
C3 C1 C5 111.104 C4 C1 C5 111.104
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.784 H2 C1 C4 107.784
H2 C1 C5 107.784

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