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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

HSEh1PBE/6-31G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5048   0.0000 0.0000 0.5048
H2 0.0000 0.0000 1.6060   0.0000 0.0000 1.6060
C3 0.0000 1.4022 0.0588   0.0000 1.4022 0.0588
C4 1.2144 -0.7011 0.0588   1.2144 -0.7011 0.0588
C5 -1.2144 -0.7011 0.0588   -1.2144 -0.7011 0.0588
N6 0.0000 2.5107 -0.2711   0.0000 2.5107 -0.2711
N7 2.1743 -1.2553 -0.2711   2.1743 -1.2553 -0.2711
N8 -2.1743 -1.2553 -0.2711   -2.1743 -1.2553 -0.2711
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1011 1.4715 1.4715 1.4715 2.6278 2.6278 2.6278
H2 1.1011 2.0881 2.0881 2.0881 3.1348 3.1348 3.1348
C3 1.4715 2.0881 2.4287 2.4287 1.1565 3.4495 3.4495
C4 1.4715 2.0881 2.4287 2.4287 3.4495 1.1565 3.4495
C5 1.4715 2.0881 2.4287 2.4287 3.4495 3.4495 1.1565
N6 2.6278 3.1348 1.1565 3.4495 3.4495 4.3486 4.3486
N7 2.6278 3.1348 3.4495 1.1565 3.4495 4.3486 4.3486
N8 2.6278 3.1348 3.4495 3.4495 1.1565 4.3486 4.3486
Maximum atom distance is 4.3486Å 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 178.926 C1 C4 N7 178.926
C1 C5 N8 178.926 C3 C1 C4 111.233
C3 C1 C5 111.233 C4 C1 C5 111.233
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.646 H2 C1 C4 107.646
H2 C1 C5 107.646

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