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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/cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4971   0.0000 0.0000 0.4971
H2 0.0000 0.0000 1.5939   0.0000 0.0000 1.5939
C3 0.0000 1.4048 0.0552   1.3239 0.4700 0.0552
C4 1.2166 -0.7024 0.0552   -1.0690 0.9115 0.0552
C5 -1.2166 -0.7024 0.0552   -0.2549 -1.3815 0.0552
N6 0.0000 2.5067 -0.2652   2.3622 0.8387 -0.2652
N7 2.1709 -1.2533 -0.2652   -1.9074 1.6264 -0.2652
N8 -2.1709 -1.2533 -0.2652   -0.4548 -2.4651 -0.2652
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0967 1.4727 1.4727 1.4727 2.6200 2.6200 2.6200
H2 1.0967 2.0835 2.0835 2.0835 3.1209 3.1209 3.1209
C3 1.4727 2.0835 2.4332 2.4332 1.1475 3.4469 3.4469
C4 1.4727 2.0835 2.4332 2.4332 3.4469 1.1475 3.4469
C5 1.4727 2.0835 2.4332 2.4332 3.4469 3.4469 1.1475
N6 2.6200 3.1209 1.1475 3.4469 3.4469 4.3417 4.3417
N7 2.6200 3.1209 3.4469 1.1475 3.4469 4.3417 4.3417
N8 2.6200 3.1209 3.4469 3.4469 1.1475 4.3417 4.3417
Maximum atom distance is 4.3417Å 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 178.752 C1 C4 N7 178.752
C1 C5 N8 178.752 C3 C1 C4 111.403
C3 C1 C5 111.403 C4 C1 C5 111.403
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.462 H2 C1 C4 107.462
H2 C1 C5 107.462

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