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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(T)/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 0.5135   0.0000 0.0000 0.5135
H2 0.0000 0.0000 1.6083   0.0000 0.0000 1.6083
C3 0.0000 1.4067 0.0594   -0.7251 1.2055 0.0594
C4 1.2183 -0.7034 0.0594   1.4065 0.0252 0.0594
C5 -1.2183 -0.7034 0.0594   -0.6814 -1.2307 0.0594
N6 0.0000 2.5189 -0.2743   -1.2983 2.1585 -0.2743
N7 2.1814 -1.2594 -0.2743   2.5185 0.0451 -0.2743
N8 -2.1814 -1.2594 -0.2743   -1.2202 -2.2036 -0.2743
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0947 1.4782 1.4782 1.4782 2.6392 2.6392 2.6392
H2 1.0947 2.0923 2.0923 2.0923 3.1446 3.1446 3.1446
C3 1.4782 2.0923 2.4365 2.4365 1.1611 3.4610 3.4610
C4 1.4782 2.0923 2.4365 2.4365 3.4610 1.1611 3.4610
C5 1.4782 2.0923 2.4365 2.4365 3.4610 3.4610 1.1611
N6 2.6392 3.1446 1.1611 3.4610 3.4610 4.3628 4.3628
N7 2.6392 3.1446 3.4610 1.1611 3.4610 4.3628 4.3628
N8 2.6392 3.1446 3.4610 3.4610 1.1611 4.3628 4.3628
Maximum atom distance is 4.3628Å between atoms N6 and N7.
picture of tricyanomethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 N6 178.812 C1 C4 N7 178.812
C1 C5 N8 178.812 C3 C1 C4 111.005
C3 C1 C5 111.005 C4 C1 C5 111.005
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.890 H2 C1 C4 107.890
H2 C1 C5 107.890

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