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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/CEP-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5456   0.0000 0.0000 0.5456
H2 0.0000 0.0000 1.6505   0.0000 0.0000 1.6505
C3 0.0000 1.4155 0.0714   -0.3071 1.3818 0.0714
C4 1.2259 -0.7078 0.0714   1.3502 -0.4250 0.0714
C5 -1.2259 -0.7078 0.0714   -1.0432 -0.9568 0.0714
N6 0.0000 2.5587 -0.2957   -0.5551 2.4978 -0.2957
N7 2.2159 -1.2793 -0.2957   2.4406 -0.7682 -0.2957
N8 -2.2159 -1.2793 -0.2957   -1.8856 -1.7296 -0.2957
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1049 1.4928 1.4928 1.4928 2.6934 2.6934 2.6934
H2 1.1049 2.1207 2.1207 2.1207 3.2147 3.2147 3.2147
C3 1.4928 2.1207 2.4518 2.4518 1.2006 3.5081 3.5081
C4 1.4928 2.1207 2.4518 2.4518 3.5082 1.2006 3.5081
C5 1.4928 2.1207 2.4518 2.4518 3.5082 3.5081 1.2006
N6 2.6934 3.2147 1.2006 3.5082 3.5082 4.4318 4.4318
N7 2.6934 3.2147 3.5081 1.2006 3.5081 4.4318 4.4318
N8 2.6934 3.2147 3.5081 3.5081 1.2006 4.4318 4.4318
Maximum atom distance is 4.4318Å 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 179.280 C1 C4 N7 179.280
C1 C5 N8 179.280 C3 C1 C4 110.405
C3 C1 C5 110.405 C4 C1 C5 110.405
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 108.521 H2 C1 C4 108.521
H2 C1 C5 108.521

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