return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH(CN)3 (tricyanomethane) 1A1 C3V

1910171554
nChI=1S/C4HN3/c5-1-4(2-6)3-7/h4H INChIKey=HFWIMJHBCIGYFH-UHFFFAOYSA-N

B97D3/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 0.5051   0.0000 0.0000 0.5051
H2 0.0000 0.0000 1.6066   0.0000 0.0000 1.6066
C3 0.0000 1.4064 0.0588   -0.2193 1.3892 0.0588
C4 1.2180 -0.7032 0.0588   1.3127 -0.5047 0.0588
C5 -1.2180 -0.7032 0.0588   -1.0935 -0.8845 0.0588
N6 0.0000 2.5154 -0.2712   -0.3922 2.4847 -0.2712
N7 2.1784 -1.2577 -0.2712   2.3479 -0.9027 -0.2712
N8 -2.1784 -1.2577 -0.2712   -1.9557 -1.5820 -0.2712
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1014 1.4755 1.4755 1.4755 2.6325 2.6325 2.6325
H2 1.1014 2.0913 2.0913 2.0913 3.1390 3.1390 3.1390
C3 1.4755 2.0913 2.4360 2.4360 1.1571 3.4572 3.4572
C4 1.4755 2.0913 2.4360 2.4360 3.4572 1.1571 3.4572
C5 1.4755 2.0913 2.4360 2.4360 3.4572 3.4572 1.1571
N6 2.6325 3.1390 1.1571 3.4572 3.4572 4.3569 4.3569
N7 2.6325 3.1390 3.4572 1.1571 3.4572 4.3569 4.3569
N8 2.6325 3.1390 3.4572 3.4572 1.1571 4.3569 4.3569
Maximum atom distance is 4.3569Å 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 178.963 C1 C4 N7 178.963
C1 C5 N8 178.963 C3 C1 C4 111.268
C3 C1 C5 111.268 C4 C1 C5 111.268
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.608 H2 C1 C4 107.608
H2 C1 C5 107.608

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