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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

M06-2X/6-311G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5113   0.0000 -0.0000 0.5113
H2 0.0000 0.0000 1.6076   0.0000 -0.0000 1.6076
C3 0.0000 1.4013 0.0587   0.0000 1.4013 0.0587
C4 1.2136 -0.7007 0.0587   1.2136 -0.7007 0.0587
C5 -1.2136 -0.7007 0.0587   -1.2136 -0.7007 0.0587
N6 0.0000 2.4977 -0.2730   0.0000 2.4977 -0.2730
N7 2.1631 -1.2488 -0.2730   2.1631 -1.2488 -0.2730
N8 -2.1631 -1.2488 -0.2730   -2.1631 -1.2488 -0.2730
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0963 1.4726 1.4726 1.4726 2.6179 2.6179 2.6179
H2 1.0963 2.0887 2.0887 2.0887 3.1265 3.1265 3.1265
C3 1.4726 2.0887 2.4272 2.4272 1.1454 3.4369 3.4369
C4 1.4726 2.0887 2.4272 2.4272 3.4369 1.1454 3.4369
C5 1.4726 2.0887 2.4272 2.4272 3.4369 3.4369 1.1454
N6 2.6179 3.1265 1.1454 3.4369 3.4369 4.3261 4.3261
N7 2.6179 3.1265 3.4369 1.1454 3.4369 4.3261 4.3261
N8 2.6179 3.1265 3.4369 3.4369 1.1454 4.3261 4.3261
Maximum atom distance is 4.3261Å 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 178.933 C1 C4 N7 178.933
C1 C5 N8 178.933 C3 C1 C4 110.997
C3 C1 C5 110.997 C4 C1 C5 110.997
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.898 H2 C1 C4 107.898
H2 C1 C5 107.898

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