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

CCD/6-31G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5143   0.0000 -0.0000 0.5143
H2 0.0000 0.0000 1.6085   0.0000 -0.0000 1.6085
C3 0.0000 1.4088 0.0600   0.0000 1.4088 0.0600
C4 1.2200 -0.7044 0.0600   1.2200 -0.7044 0.0600
C5 -1.2200 -0.7044 0.0600   -1.2200 -0.7044 0.0600
N6 0.0000 2.5224 -0.2750   0.0000 2.5224 -0.2750
N7 2.1845 -1.2612 -0.2750   2.1845 -1.2612 -0.2750
N8 -2.1845 -1.2612 -0.2750   -2.1845 -1.2612 -0.2750
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0942 1.4802 1.4802 1.4802 2.6430 2.6430 2.6430
H2 1.0942 2.0934 2.0934 2.0934 3.1480 3.1480 3.1480
C3 1.4802 2.0934 2.4401 2.4401 1.1629 3.4659 3.4659
C4 1.4802 2.0934 2.4401 2.4401 3.4660 1.1629 3.4659
C5 1.4802 2.0934 2.4401 2.4401 3.4660 3.4659 1.1629
N6 2.6430 3.1480 1.1629 3.4660 3.4660 4.3689 4.3689
N7 2.6430 3.1480 3.4659 1.1629 3.4659 4.3689 4.3689
N8 2.6430 3.1480 3.4659 3.4659 1.1629 4.3689 4.3689
Maximum atom distance is 4.3689Å 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 178.869 C1 C4 N7 178.869
C1 C5 N8 178.869 C3 C1 C4 111.021
C3 C1 C5 111.021 C4 C1 C5 111.021
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.873 H2 C1 C4 107.873
H2 C1 C5 107.873

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