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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

B1B95/aug-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 0.5001   0.0000 -0.0000 0.5001
H2 0.0000 0.0000 1.6014   0.0000 -0.0000 1.6014
C3 0.0000 1.4019 0.0565   0.0000 1.4019 0.0565
C4 1.2141 -0.7009 0.0565   1.2141 -0.7009 0.0565
C5 -1.2141 -0.7009 0.0565   -1.2141 -0.7009 0.0565
N6 0.0000 2.5100 -0.2676   0.0000 2.5100 -0.2676
N7 2.1737 -1.2550 -0.2676   2.1737 -1.2550 -0.2676
N8 -2.1737 -1.2550 -0.2676   -2.1737 -1.2550 -0.2676
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1013 1.4704 1.4704 1.4704 2.6248 2.6248 2.6248
H2 1.1013 2.0861 2.0861 2.0861 3.1295 3.1295 3.1295
C3 1.4704 2.0861 2.4281 2.4281 1.1546 3.4481 3.4481
C4 1.4704 2.0861 2.4281 2.4281 3.4481 1.1546 3.4481
C5 1.4704 2.0861 2.4281 2.4281 3.4481 3.4481 1.1546
N6 2.6248 3.1295 1.1546 3.4481 3.4481 4.3475 4.3475
N7 2.6248 3.1295 3.4481 1.1546 3.4481 4.3475 4.3475
N8 2.6248 3.1295 3.4481 3.4481 1.1546 4.3475 4.3475
Maximum atom distance is 4.3475Å 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 178.747 C1 C4 N7 178.747
C1 C5 N8 178.747 C3 C1 C4 111.314
C3 C1 C5 111.314 C4 C1 C5 111.314
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.559 H2 C1 C4 107.559
H2 C1 C5 107.559

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