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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

BLYP/3-21G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5382   0.0000 0.0000 0.5382
H2 0.0000 0.0000 1.6483   0.0000 0.0000 1.6483
C3 0.0000 1.4092 0.0707   0.0000 1.4092 0.0707
C4 1.2204 -0.7046 0.0707   1.2204 -0.7046 0.0707
C5 -1.2204 -0.7046 0.0707   -1.2204 -0.7046 0.0707
N6 0.0000 2.5263 -0.2929   0.0000 2.5263 -0.2929
N7 2.1879 -1.2632 -0.2929   2.1879 -1.2632 -0.2929
N8 -2.1879 -1.2632 -0.2929   -2.1879 -1.2632 -0.2929
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1100 1.4848 1.4848 1.4848 2.6595 2.6595 2.6595
H2 1.1100 2.1153 2.1153 2.1153 3.1860 3.1860 3.1860
C3 1.4848 2.1153 2.4408 2.4408 1.1748 3.4728 3.4728
C4 1.4848 2.1153 2.4408 2.4408 3.4728 1.1748 3.4728
C5 1.4848 2.1153 2.4408 2.4408 3.4728 3.4728 1.1748
N6 2.6595 3.1860 1.1748 3.4728 3.4728 4.3757 4.3757
N7 2.6595 3.1860 3.4728 1.1748 3.4728 4.3757 4.3757
N8 2.6595 3.1860 3.4728 3.4728 1.1748 4.3757 4.3757
Maximum atom distance is 4.3757Å 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 179.674 C1 C4 N7 179.674
C1 C5 N8 179.674 C3 C1 C4 110.565
C3 C1 C5 110.565 C4 C1 C5 110.565
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 108.354 H2 C1 C4 108.354
H2 C1 C5 108.354

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