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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

G3
This model chemistry uses a geometry from MP2=FULL/6-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5223   0.0000 0.0000 0.5223
H2 0.0000 0.0000 1.6223   0.0000 0.0000 1.6223
C3 0.0000 1.3996 0.0638   0.0000 1.3996 0.0638
C4 1.2121 -0.6998 0.0638   1.2121 -0.6998 0.0638
C5 -1.2121 -0.6998 0.0638   -1.2121 -0.6998 0.0638
N6 0.0000 2.5279 -0.2811   0.0000 2.5279 -0.2811
N7 2.1893 -1.2640 -0.2811   2.1893 -1.2640 -0.2811
N8 -2.1893 -1.2640 -0.2811   -2.1893 -1.2640 -0.2811
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1000 1.4728 1.4728 1.4728 2.6525 2.6525 2.6525
H2 1.1000 2.0947 2.0947 2.0947 3.1644 3.1644 3.1644
C3 1.4728 2.0947 2.4241 2.4241 1.1799 3.4650 3.4650
C4 1.4728 2.0947 2.4241 2.4241 3.4650 1.1799 3.4650
C5 1.4728 2.0947 2.4241 2.4241 3.4650 3.4650 1.1799
N6 2.6525 3.1644 1.1799 3.4650 3.4650 4.3785 4.3785
N7 2.6525 3.1644 3.4650 1.1799 3.4650 4.3785 4.3785
N8 2.6525 3.1644 3.4650 3.4650 1.1799 4.3785 4.3785
Maximum atom distance is 4.3785Å 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 178.647 C1 C4 N7 178.647
C1 C5 N8 178.647 C3 C1 C4 111.037
C3 C1 C5 111.037 C4 C1 C5 111.037
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.856 H2 C1 C4 107.856
H2 C1 C5 107.856

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