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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

MP2=FULL/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5138   0.0000 0.0000 0.5138
H2 0.0000 0.0000 1.6088   0.0000 0.0000 1.6088
C3 0.0000 1.4013 0.0596   1.4013 0.0000 0.0596
C4 1.2136 -0.7007 0.0596   -0.7007 1.2136 0.0596
C5 -1.2136 -0.7007 0.0596   -0.7007 -1.2136 0.0596
N6 0.0000 2.5339 -0.2745   2.5339 -0.0000 -0.2745
N7 2.1944 -1.2670 -0.2745   -1.2670 2.1944 -0.2745
N8 -2.1944 -1.2670 -0.2745   -1.2670 -2.1944 -0.2745
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0950 1.4731 1.4731 1.4731 2.6537 2.6537 2.6537
H2 1.0950 2.0890 2.0890 2.0890 3.1572 3.1572 3.1572
C3 1.4731 2.0890 2.4271 2.4271 1.1808 3.4709 3.4709
C4 1.4731 2.0890 2.4271 2.4271 3.4709 1.1808 3.4709
C5 1.4731 2.0890 2.4271 2.4271 3.4709 3.4709 1.1808
N6 2.6537 3.1572 1.1808 3.4709 3.4709 4.3889 4.3889
N7 2.6537 3.1572 3.4709 1.1808 3.4709 4.3889 4.3889
N8 2.6537 3.1572 3.4709 3.4709 1.1808 4.3889 4.3889
Maximum atom distance is 4.3889Å 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 178.471 C1 C4 N7 178.471
C1 C5 N8 178.471 C3 C1 C4 110.939
C3 C1 C5 110.939 C4 C1 C5 110.939
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.961 H2 C1 C4 107.961
H2 C1 C5 107.961

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