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

B2PLYP/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 0.5133   0.0000 0.0000 0.5133
H2 0.0000 0.0000 1.6120   0.0000 0.0000 1.6120
C3 0.0000 1.4060 0.0609   -0.2398 1.3854 0.0609
C4 1.2176 -0.7030 0.0609   1.3197 -0.4850 0.0609
C5 -1.2176 -0.7030 0.0609   -1.0799 -0.9004 0.0609
N6 0.0000 2.5230 -0.2756   -0.4303 2.4860 -0.2756
N7 2.1850 -1.2615 -0.2756   2.3681 -0.8703 -0.2756
N8 -2.1850 -1.2615 -0.2756   -1.9378 -1.6157 -0.2756
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0988 1.4770 1.4770 1.4770 2.6434 2.6434 2.6434
H2 1.0988 2.0936 2.0936 2.0936 3.1510 3.1510 3.1510
C3 1.4770 2.0936 2.4353 2.4353 1.1665 3.4645 3.4645
C4 1.4770 2.0936 2.4353 2.4353 3.4645 1.1665 3.4645
C5 1.4770 2.0936 2.4353 2.4353 3.4645 3.4645 1.1665
N6 2.6434 3.1510 1.1665 3.4645 3.4645 4.3699 4.3699
N7 2.6434 3.1510 3.4645 1.1665 3.4645 4.3699 4.3699
N8 2.6434 3.1510 3.4645 3.4645 1.1665 4.3699 4.3699
Maximum atom distance is 4.3699Å 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 178.930 C1 C4 N7 178.930
C1 C5 N8 178.930 C3 C1 C4 111.056
C3 C1 C5 111.056 C4 C1 C5 111.056
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.836 H2 C1 C4 107.836
H2 C1 C5 107.836

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