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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

CCD/6-311+G(3df,2p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5097   0.0000 0.0000 0.5097
H2 0.0000 0.0000 1.6036   0.0000 0.0000 1.6036
C3 0.0000 1.4047 0.0573   0.0000 1.4047 0.0573
C4 1.2165 -0.7023 0.0573   1.2165 -0.7023 0.0573
C5 -1.2165 -0.7023 0.0573   -1.2165 -0.7023 0.0573
N6 0.0000 2.5067 -0.2711   0.0000 2.5067 -0.2711
N7 2.1709 -1.2534 -0.2711   2.1709 -1.2534 -0.2711
N8 -2.1709 -1.2534 -0.2711   -2.1709 -1.2534 -0.2711
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0939 1.4757 1.4757 1.4757 2.6255 2.6255 2.6255
H2 1.0939 2.0891 2.0891 2.0891 3.1302 3.1302 3.1302
C3 1.4757 2.0891 2.4330 2.4330 1.1499 3.4476 3.4476
C4 1.4757 2.0891 2.4330 2.4330 3.4476 1.1499 3.4476
C5 1.4757 2.0891 2.4330 2.4330 3.4476 3.4476 1.1499
N6 2.6255 3.1302 1.1499 3.4476 3.4476 4.3417 4.3417
N7 2.6255 3.1302 3.4476 1.1499 3.4476 4.3417 4.3418
N8 2.6255 3.1302 3.4476 3.4476 1.1499 4.3417 4.3418
Maximum atom distance is 4.3418Å 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 178.738 C1 C4 N7 178.738
C1 C5 N8 178.738 C3 C1 C4 111.039
C3 C1 C5 111.039 C4 C1 C5 111.039
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.854 H2 C1 C4 107.854
H2 C1 C5 107.854

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