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Geometry for CH(CN)3 (tricyanomethane) 1A1 C3V

1910171554
nChI=1S/C4HN3/c5-1-4(2-6)3-7/h4H INChIKey=HFWIMJHBCIGYFH-UHFFFAOYSA-N

B3PW91/cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5020   0.0000 0.0000 0.5020
H2 0.0000 0.0000 1.6092   0.0000 0.0000 1.6092
C3 0.0000 1.4052 0.0580   -0.3096 1.3707 0.0580
C4 1.2169 -0.7026 0.0580   1.3418 -0.4172 0.0580
C5 -1.2169 -0.7026 0.0580   -1.0322 -0.9535 0.0580
N6 0.0000 2.5172 -0.2698   -0.5546 2.4553 -0.2698
N7 2.1800 -1.2586 -0.2698   2.4037 -0.7473 -0.2698
N8 -2.1800 -1.2586 -0.2698   -1.8491 -1.7080 -0.2698
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1071 1.4737 1.4737 1.4737 2.6329 2.6329 2.6329
H2 1.1071 2.0930 2.0930 2.0930 3.1411 3.1411 3.1411
C3 1.4737 2.0930 2.4339 2.4339 1.1593 3.4577 3.4577
C4 1.4737 2.0930 2.4339 2.4339 3.4577 1.1593 3.4577
C5 1.4737 2.0930 2.4339 2.4339 3.4577 3.4577 1.1593
N6 2.6329 3.1411 1.1593 3.4577 3.4577 4.3599 4.3599
N7 2.6329 3.1411 3.4577 1.1593 3.4577 4.3599 4.3599
N8 2.6329 3.1411 3.4577 3.4577 1.1593 4.3599 4.3599
Maximum atom distance is 4.3599Å 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 178.887 C1 C4 N7 178.887
C1 C5 N8 178.887 C3 C1 C4 111.335
C3 C1 C5 111.335 C4 C1 C5 111.335
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.537 H2 C1 C4 107.537
H2 C1 C5 107.537

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