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/aug-cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5096   0.0000 0.0000 0.5096
H2 0.0000 0.0000 1.6177   0.0000 0.0000 1.6177
C3 0.0000 1.4119 0.0600   -0.2617 1.3875 0.0600
C4 1.2228 -0.7060 0.0600   1.3324 -0.4671 0.0600
C5 -1.2228 -0.7060 0.0600   -1.0707 -0.9203 0.0600
N6 0.0000 2.5309 -0.2740   -0.4690 2.4870 -0.2740
N7 2.1918 -1.2654 -0.2740   2.3883 -0.8373 -0.2740
N8 -2.1918 -1.2654 -0.2740   -1.9193 -1.6497 -0.2740
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1081 1.4818 1.4818 1.4818 2.6494 2.6494 2.6494
H2 1.1081 2.1024 2.1024 2.1024 3.1597 3.1597 3.1597
C3 1.4818 2.1024 2.4455 2.4455 1.1677 3.4762 3.4762
C4 1.4818 2.1024 2.4455 2.4455 3.4762 1.1677 3.4762
C5 1.4818 2.1024 2.4455 2.4455 3.4762 3.4762 1.1677
N6 2.6494 3.1597 1.1677 3.4762 3.4762 4.3836 4.3836
N7 2.6494 3.1597 3.4762 1.1677 3.4762 4.3836 4.3836
N8 2.6494 3.1597 3.4762 3.4762 1.1677 4.3836 4.3836
Maximum atom distance is 4.3836Å 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 178.955 C1 C4 N7 178.955
C1 C5 N8 178.955 C3 C1 C4 111.217
C3 C1 C5 111.217 C4 C1 C5 111.217
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.663 H2 C1 C4 107.663
H2 C1 C5 107.663

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