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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

CID/3-21G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5334   0.0000 0.0000 0.5334
H2 0.0000 0.0000 1.6286   0.0000 0.0000 1.6286
C3 0.0000 1.3990 0.0658   0.0000 1.3990 0.0658
C4 1.2116 -0.6995 0.0658   1.2116 -0.6995 0.0658
C5 -1.2116 -0.6995 0.0658   -1.2116 -0.6995 0.0658
N6 0.0000 2.4975 -0.2863   0.0000 2.4975 -0.2863
N7 2.1629 -1.2488 -0.2863   2.1629 -1.2488 -0.2863
N8 -2.1629 -1.2488 -0.2863   -2.1629 -1.2488 -0.2863
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0951 1.4751 1.4751 1.4751 2.6286 2.6286 2.6286
H2 1.0951 2.0975 2.0975 2.0975 3.1471 3.1471 3.1471
C3 1.4751 2.0975 2.4231 2.4231 1.1536 3.4370 3.4370
C4 1.4751 2.0975 2.4231 2.4231 3.4370 1.1536 3.4370
C5 1.4751 2.0975 2.4231 2.4231 3.4370 3.4370 1.1536
N6 2.6286 3.1471 1.1536 3.4370 3.4370 4.3258 4.3258
N7 2.6286 3.1471 3.4370 1.1536 3.4370 4.3258 4.3258
N8 2.6286 3.1471 3.4370 3.4370 1.1536 4.3258 4.3258
Maximum atom distance is 4.3258Å 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 179.290 C1 C4 N7 179.290
C1 C5 N8 179.290 C3 C1 C4 110.441
C3 C1 C5 110.441 C4 C1 C5 110.441
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 108.483 H2 C1 C4 108.483
H2 C1 C5 108.483

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