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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

B3LYP/6-311+G(3df,2p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4954   0.0000 -0.0000 0.4954
H2 0.0000 0.0000 1.5924   0.0000 -0.0000 1.5924
C3 0.0000 1.4050 0.0534   1.4050 -0.0000 0.0534
C4 1.2168 -0.7025 0.0534   -0.7025 1.2168 0.0534
C5 -1.2168 -0.7025 0.0534   -0.7025 -1.2168 0.0534
N6 0.0000 2.5074 -0.2632   2.5074 0.0000 -0.2632
N7 2.1715 -1.2537 -0.2632   -1.2537 2.1715 -0.2632
N8 -2.1715 -1.2537 -0.2632   -1.2537 -2.1715 -0.2632
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0971 1.4729 1.4729 1.4729 2.6197 2.6197 2.6197
H2 1.0971 2.0839 2.0839 2.0839 3.1194 3.1194 3.1194
C3 1.4729 2.0839 2.4336 2.4336 1.1470 3.4474 3.4474
C4 1.4729 2.0839 2.4336 2.4336 3.4474 1.1470 3.4474
C5 1.4729 2.0839 2.4336 2.4336 3.4474 3.4474 1.1470
N6 2.6197 3.1194 1.1470 3.4474 3.4474 4.3430 4.3430
N7 2.6197 3.1194 3.4474 1.1470 3.4474 4.3430 4.3430
N8 2.6197 3.1194 3.4474 3.4474 1.1470 4.3430 4.3430
Maximum atom distance is 4.3430Å between atoms N7 and N8.
picture of tricyanomethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 N6 178.565 C1 C4 N7 178.564
C1 C5 N8 178.564 C3 C1 C4 111.406
C3 C1 C5 111.406 C4 C1 C5 111.406
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.459 H2 C1 C4 107.459
H2 C1 C5 107.459

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