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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

B3LYPultrafine/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 0.5084   0.0000 -0.0000 0.5084
H2 0.0000 0.0000 1.6097   0.0000 -0.0000 1.6097
C3 0.0000 1.4088 0.0594   1.4088 -0.0000 0.0594
C4 1.2200 -0.7044 0.0594   -0.7044 1.2200 0.0594
C5 -1.2200 -0.7044 0.0594   -0.7044 -1.2200 0.0594
N6 0.0000 2.5185 -0.2728   2.5185 0.0000 -0.2728
N7 2.1811 -1.2593 -0.2728   -1.2593 2.1811 -0.2728
N8 -2.1811 -1.2593 -0.2728   -1.2593 -2.1811 -0.2728
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1013 1.4786 1.4786 1.4786 2.6369 2.6369 2.6369
H2 1.1013 2.0948 2.0948 2.0948 3.1443 3.1443 3.1443
C3 1.4786 2.0948 2.4400 2.4400 1.1584 3.4621 3.4621
C4 1.4786 2.0948 2.4400 2.4400 3.4621 1.1584 3.4621
C5 1.4786 2.0948 2.4400 2.4400 3.4621 3.4621 1.1584
N6 2.6369 3.1443 1.1584 3.4621 3.4621 4.3623 4.3623
N7 2.6369 3.1443 3.4621 1.1584 3.4621 4.3623 4.3623
N8 2.6369 3.1443 3.4621 3.4621 1.1584 4.3623 4.3623
Maximum atom distance is 4.3623Å 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 178.982 C1 C4 N7 178.982
C1 C5 N8 178.982 C3 C1 C4 111.202
C3 C1 C5 111.202 C4 C1 C5 111.202
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.679 H2 C1 C4 107.679
H2 C1 C5 107.679

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