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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/SDD


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5083   0.0000 0.0000 0.5083
H2 0.0000 0.0000 1.6101   0.0000 0.0000 1.6101
C3 0.0000 1.4153 0.0604   0.0000 1.4153 0.0604
C4 1.2257 -0.7076 0.0604   1.2257 -0.7076 0.0604
C5 -1.2257 -0.7076 0.0604   -1.2257 -0.7076 0.0604
N6 0.0000 2.5445 -0.2737   0.0000 2.5445 -0.2737
N7 2.2036 -1.2722 -0.2737   2.2036 -1.2722 -0.2737
N8 -2.2036 -1.2722 -0.2737   -2.2036 -1.2722 -0.2737
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1018 1.4845 1.4845 1.4845 2.6619 2.6619 2.6619
H2 1.1018 2.0987 2.0987 2.0987 3.1660 3.1660 3.1660
C3 1.4845 2.0987 2.4513 2.4513 1.1776 3.4914 3.4914
C4 1.4845 2.0987 2.4513 2.4513 3.4914 1.1776 3.4914
C5 1.4845 2.0987 2.4513 2.4513 3.4914 3.4914 1.1776
N6 2.6619 3.1660 1.1776 3.4914 3.4914 4.4072 4.4072
N7 2.6619 3.1660 3.4914 1.1776 3.4914 4.4072 4.4072
N8 2.6619 3.1660 3.4914 3.4914 1.1776 4.4072 4.4072
Maximum atom distance is 4.4072Å 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 178.923 C1 C4 N7 178.923
C1 C5 N8 178.923 C3 C1 C4 111.312
C3 C1 C5 111.312 C4 C1 C5 111.312
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.561 H2 C1 C4 107.561
H2 C1 C5 107.561

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