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

CID/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 0.5110   0.0000 0.0000 0.5110
H2 0.0000 0.0000 1.6016   0.0000 0.0000 1.6016
C3 0.0000 1.4017 0.0580   -0.3483 1.3577 0.0580
C4 1.2139 -0.7008 0.0580   1.3500 -0.3772 0.0580
C5 -1.2139 -0.7008 0.0580   -1.0017 -0.9805 0.0580
N6 0.0000 2.4994 -0.2720   -0.6211 2.4211 -0.2720
N7 2.1646 -1.2497 -0.2720   2.4072 -0.6727 -0.2720
N8 -2.1646 -1.2497 -0.2720   -1.7862 -1.7484 -0.2720
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0906 1.4730 1.4730 1.4730 2.6192 2.6192 2.6192
H2 1.0906 2.0851 2.0851 2.0851 3.1237 3.1237 3.1237
C3 1.4730 2.0851 2.4278 2.4278 1.1463 3.4386 3.4386
C4 1.4730 2.0851 2.4278 2.4278 3.4386 1.1463 3.4386
C5 1.4730 2.0851 2.4278 2.4278 3.4386 3.4386 1.1463
N6 2.6192 3.1237 1.1463 3.4386 3.4386 4.3291 4.3291
N7 2.6192 3.1237 3.4386 1.1463 3.4386 4.3291 4.3291
N8 2.6192 3.1237 3.4386 3.4386 1.1463 4.3291 4.3291
Maximum atom distance is 4.3291Å 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 178.820 C1 C4 N7 178.820
C1 C5 N8 178.820 C3 C1 C4 110.986
C3 C1 C5 110.986 C4 C1 C5 110.986
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.910 H2 C1 C4 107.910
H2 C1 C5 107.910

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