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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

MP2/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 0.5235   0.0000 0.0000 0.5235
H2 0.0000 0.0000 1.6300   0.0000 0.0000 1.6300
C3 0.0000 1.4086 0.0653   1.4086 0.0000 0.0653
C4 1.2199 -0.7043 0.0653   -0.7043 1.2199 0.0653
C5 -1.2199 -0.7043 0.0653   -0.7043 -1.2199 0.0653
N6 0.0000 2.5419 -0.2832   2.5419 -0.0000 -0.2832
N7 2.2013 -1.2709 -0.2832   -1.2709 2.2013 -0.2832
N8 -2.2013 -1.2709 -0.2832   -1.2709 -2.2013 -0.2832
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1065 1.4812 1.4812 1.4812 2.6668 2.6668 2.6668
H2 1.1065 2.1053 2.1053 2.1053 3.1814 3.1814 3.1814
C3 1.4812 2.1053 2.4397 2.4397 1.1857 3.4853 3.4853
C4 1.4812 2.1053 2.4397 2.4397 3.4853 1.1857 3.4853
C5 1.4812 2.1053 2.4397 2.4397 3.4853 3.4853 1.1857
N6 2.6668 3.1814 1.1857 3.4853 3.4853 4.4027 4.4027
N7 2.6668 3.1814 3.4853 1.1857 3.4853 4.4027 4.4027
N8 2.6668 3.1814 3.4853 3.4853 1.1857 4.4027 4.4027
Maximum atom distance is 4.4027Å 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 179.073 C1 C4 N7 179.073
C1 C5 N8 179.073 C3 C1 C4 110.885
C3 C1 C5 110.885 C4 C1 C5 110.885
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 108.018 H2 C1 C4 108.018
H2 C1 C5 108.018

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