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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

CCSD/TZVP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5122   0.0000 -0.0000 0.5122
H2 0.0000 0.0000 1.6068   0.0000 -0.0000 1.6068
C3 0.0000 1.4046 0.0592   0.0000 1.4046 0.0592
C4 1.2164 -0.7023 0.0592   1.2164 -0.7023 0.0592
C5 -1.2164 -0.7023 0.0592   -1.2164 -0.7023 0.0592
N6 0.0000 2.5100 -0.2736   0.0000 2.5100 -0.2736
N7 2.1737 -1.2550 -0.2736   2.1737 -1.2550 -0.2736
N8 -2.1737 -1.2550 -0.2736   -2.1737 -1.2550 -0.2736
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0946 1.4759 1.4759 1.4759 2.6301 2.6301 2.6301
H2 1.0946 2.0900 2.0900 2.0900 3.1362 3.1362 3.1362
C3 1.4759 2.0900 2.4329 2.4329 1.1544 3.4510 3.4510
C4 1.4759 2.0900 2.4329 2.4329 3.4510 1.1544 3.4510
C5 1.4759 2.0900 2.4329 2.4329 3.4510 3.4510 1.1544
N6 2.6301 3.1362 1.1544 3.4510 3.4510 4.3475 4.3475
N7 2.6301 3.1362 3.4510 1.1544 3.4510 4.3475 4.3475
N8 2.6301 3.1362 3.4510 3.4510 1.1544 4.3475 4.3475
Maximum atom distance is 4.3475Å 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 178.877 C1 C4 N7 178.877
C1 C5 N8 178.877 C3 C1 C4 111.018
C3 C1 C5 111.018 C4 C1 C5 111.018
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.876 H2 C1 C4 107.876
H2 C1 C5 107.876

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