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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

PBEPBEultrafine/6-311G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5027   0.0000 -0.0000 0.5027
H2 0.0000 0.0000 1.6116   0.0000 -0.0000 1.6116
C3 0.0000 1.4074 0.0591   0.0000 1.4074 0.0591
C4 1.2189 -0.7037 0.0591   1.2189 -0.7037 0.0591
C5 -1.2189 -0.7037 0.0591   -1.2189 -0.7037 0.0591
N6 0.0000 2.5229 -0.2711   0.0000 2.5229 -0.2711
N7 2.1849 -1.2614 -0.2711   2.1849 -1.2614 -0.2711
N8 -2.1849 -1.2614 -0.2711   -2.1849 -1.2614 -0.2711
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1089 1.4757 1.4757 1.4757 2.6389 2.6389 2.6389
H2 1.1089 2.0955 2.0955 2.0955 3.1479 3.1479 3.1479
C3 1.4757 2.0955 2.4378 2.4378 1.1633 3.4649 3.4649
C4 1.4757 2.0955 2.4378 2.4378 3.4649 1.1633 3.4649
C5 1.4757 2.0955 2.4378 2.4378 3.4649 3.4649 1.1633
N6 2.6389 3.1479 1.1633 3.4649 3.4649 4.3698 4.3698
N7 2.6389 3.1479 3.4649 1.1633 3.4649 4.3698 4.3698
N8 2.6389 3.1479 3.4649 3.4649 1.1633 4.3698 4.3698
Maximum atom distance is 4.3698Å 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 178.998 C1 C4 N7 178.998
C1 C5 N8 178.998 C3 C1 C4 111.375
C3 C1 C5 111.375 C4 C1 C5 111.375
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.493 H2 C1 C4 107.493
H2 C1 C5 107.493

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