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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

B3LYP/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 0.5063   0.0000 0.0000 0.5063
H2 0.0000 0.0000 1.6071   0.0000 0.0000 1.6071
C3 0.0000 1.4088 0.0589   0.0000 1.4088 0.0589
C4 1.2200 -0.7044 0.0589   1.2200 -0.7044 0.0589
C5 -1.2200 -0.7044 0.0589   -1.2200 -0.7044 0.0589
N6 0.0000 2.5191 -0.2716   0.0000 2.5191 -0.2716
N7 2.1816 -1.2595 -0.2716   2.1816 -1.2595 -0.2716
N8 -2.1816 -1.2595 -0.2716   -2.1816 -1.2595 -0.2716
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1008 1.4781 1.4781 1.4781 2.6364 2.6364 2.6364
H2 1.1008 2.0933 2.0933 2.0933 3.1425 3.1425 3.1425
C3 1.4781 2.0933 2.4401 2.4401 1.1584 3.4624 3.4624
C4 1.4781 2.0933 2.4401 2.4401 3.4624 1.1584 3.4624
C5 1.4781 2.0933 2.4401 2.4401 3.4624 3.4624 1.1584
N6 2.6364 3.1425 1.1584 3.4624 3.4624 4.3631 4.3631
N7 2.6364 3.1425 3.4624 1.1584 3.4624 4.3631 4.3631
N8 2.6364 3.1425 3.4624 3.4624 1.1584 4.3631 4.3631
Maximum atom distance is 4.3631Å 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 178.957 C1 C4 N7 178.957
C1 C5 N8 178.957 C3 C1 C4 111.257
C3 C1 C5 111.257 C4 C1 C5 111.257
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.621 H2 C1 C4 107.621
H2 C1 C5 107.621

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