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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

QCISD/3-21G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5409   0.0000 0.0000 0.5409
H2 0.0000 0.0000 1.6447   0.0000 0.0000 1.6447
C3 0.0000 1.4117 0.0683   -0.2035 1.3969 0.0683
C4 1.2225 -0.7058 0.0683   1.3115 -0.5223 0.0683
C5 -1.2225 -0.7058 0.0683   -1.1080 -0.8747 0.0683
N6 0.0000 2.5280 -0.2914   -0.3644 2.5016 -0.2914
N7 2.1893 -1.2640 -0.2914   2.3486 -0.9353 -0.2914
N8 -2.1893 -1.2640 -0.2914   -1.9843 -1.5663 -0.2914
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1038 1.4887 1.4887 1.4887 2.6615 2.6615 2.6615
H2 1.1038 2.1160 2.1160 2.1160 3.1842 3.1842 3.1842
C3 1.4887 2.1160 2.4451 2.4451 1.1728 3.4759 3.4759
C4 1.4887 2.1160 2.4451 2.4451 3.4759 1.1728 3.4759
C5 1.4887 2.1160 2.4451 2.4451 3.4759 3.4759 1.1728
N6 2.6615 3.1842 1.1728 3.4759 3.4759 4.3786 4.3786
N7 2.6615 3.1842 3.4759 1.1728 3.4759 4.3786 4.3786
N8 2.6615 3.1842 3.4759 3.4759 1.1728 4.3786 4.3786
Maximum atom distance is 4.3786Å 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 179.353 C1 C4 N7 179.353
C1 C5 N8 179.353 C3 C1 C4 110.418
C3 C1 C5 110.418 C4 C1 C5 110.418
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 108.508 H2 C1 C4 108.507
H2 C1 C5 108.507

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