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

wB97X-D/CEP-121G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5168   0.0000 0.0000 0.5168
H2 0.0000 0.0000 1.6153   0.0000 0.0000 1.6153
C3 0.0000 1.4179 0.0606   1.1680 0.8039 0.0606
C4 1.2280 -0.7090 0.0606   -1.2802 0.6096 0.0606
C5 -1.2280 -0.7090 0.0606   0.1122 -1.4135 0.0606
N6 0.0000 2.5421 -0.2766   2.0940 1.4412 -0.2766
N7 2.2015 -1.2710 -0.2766   -2.2952 1.0929 -0.2766
N8 -2.2015 -1.2710 -0.2766   0.2011 -2.5341 -0.2766
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0985 1.4895 1.4895 1.4895 2.6630 2.6630 2.6630
H2 1.0985 2.1042 2.1042 2.1042 3.1688 3.1688 3.1688
C3 1.4895 2.1042 2.4559 2.4559 1.1736 3.4916 3.4916
C4 1.4895 2.1042 2.4559 2.4559 3.4916 1.1736 3.4916
C5 1.4895 2.1042 2.4559 2.4559 3.4916 3.4916 1.1736
N6 2.6630 3.1688 1.1736 3.4916 3.4916 4.4030 4.4030
N7 2.6630 3.1688 3.4916 1.1736 3.4916 4.4030 4.4030
N8 2.6630 3.1688 3.4916 3.4916 1.1736 4.4030 4.4030
Maximum atom distance is 4.4030Å 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 178.864 C1 C4 N7 178.864
C1 C5 N8 178.864 C3 C1 C4 111.059
C3 C1 C5 111.059 C4 C1 C5 111.059
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.833 H2 C1 C4 107.833
H2 C1 C5 107.833

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