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

HF/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 0.5029   0.0000 0.0000 0.5029
H2 0.0000 0.0000 1.5903   0.0000 0.0000 1.5903
C3 0.0000 1.4011 0.0568   -0.1846 1.3889 0.0568
C4 1.2134 -0.7006 0.0568   1.2951 -0.5346 0.0568
C5 -1.2134 -0.7006 0.0568   -1.1105 -0.8543 0.0568
N6 0.0000 2.4971 -0.2681   -0.3290 2.4753 -0.2681
N7 2.1626 -1.2486 -0.2681   2.3082 -0.9527 -0.2681
N8 -2.1626 -1.2486 -0.2681   -1.9792 -1.5226 -0.2681
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0873 1.4704 1.4704 1.4704 2.6134 2.6134 2.6134
H2 1.0873 2.0772 2.0772 2.0772 3.1127 3.1127 3.1127
C3 1.4704 2.0772 2.4268 2.4268 1.1431 3.4355 3.4355
C4 1.4704 2.0772 2.4268 2.4268 3.4355 1.1431 3.4355
C5 1.4704 2.0772 2.4268 2.4268 3.4355 3.4355 1.1431
N6 2.6134 3.1127 1.1431 3.4355 3.4355 4.3251 4.3251
N7 2.6134 3.1127 3.4355 1.1431 3.4355 4.3251 4.3251
N8 2.6134 3.1127 3.4355 3.4355 1.1431 4.3251 4.3251
Maximum atom distance is 4.3251Å 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 178.845 C1 C4 N7 178.845
C1 C5 N8 178.845 C3 C1 C4 111.216
C3 C1 C5 111.216 C4 C1 C5 111.216
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.664 H2 C1 C4 107.664
H2 C1 C5 107.664

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