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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

B2PLYP/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 0.5107   0.0000 0.0000 0.5107
H2 0.0000 0.0000 1.6155   0.0000 0.0000 1.6155
C3 0.0000 1.4090 0.0606   -0.2789 1.3811 0.0606
C4 1.2202 -0.7045 0.0606   1.3355 -0.4490 0.0606
C5 -1.2202 -0.7045 0.0606   -1.0566 -0.9321 0.0606
N6 0.0000 2.5283 -0.2748   -0.5005 2.4783 -0.2748
N7 2.1896 -1.2641 -0.2748   2.3965 -0.8057 -0.2748
N8 -2.1896 -1.2641 -0.2748   -1.8960 -1.6726 -0.2748
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1047 1.4791 1.4791 1.4791 2.6475 2.6475 2.6475
H2 1.1047 2.0983 2.0983 2.0983 3.1568 3.1568 3.1568
C3 1.4791 2.0983 2.4404 2.4404 1.1685 3.4716 3.4716
C4 1.4791 2.0983 2.4404 2.4404 3.4716 1.1685 3.4716
C5 1.4791 2.0983 2.4404 2.4404 3.4716 3.4716 1.1685
N6 2.6475 3.1568 1.1685 3.4716 3.4716 4.3791 4.3791
N7 2.6475 3.1568 3.4716 1.1685 3.4716 4.3791 4.3791
N8 2.6475 3.1568 3.4716 3.4716 1.1685 4.3791 4.3791
Maximum atom distance is 4.3791Å 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 178.960 C1 C4 N7 178.960
C1 C5 N8 178.960 C3 C1 C4 111.166
C3 C1 C5 111.166 C4 C1 C5 111.166
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.718 H2 C1 C4 107.718
H2 C1 C5 107.718

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