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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

mPW1PW91/6-31G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5027   0.0000 0.0000 0.5027
H2 0.0000 0.0000 1.6046   0.0000 0.0000 1.6046
C3 0.0000 1.4038 0.0602   -0.3625 1.3562 0.0602
C4 1.2157 -0.7019 0.0602   1.3557 -0.3641 0.0602
C5 -1.2157 -0.7019 0.0602   -0.9932 -0.9920 0.0602
N6 0.0000 2.5222 -0.2716   -0.6513 2.4367 -0.2716
N7 2.1843 -1.2611 -0.2716   2.4359 -0.6543 -0.2716
N8 -2.1843 -1.2611 -0.2716   -1.7845 -1.7824 -0.2716
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1019 1.4719 1.4719 1.4719 2.6384 2.6384 2.6384
H2 1.1019 2.0870 2.0870 2.0870 3.1435 3.1435 3.1435
C3 1.4719 2.0870 2.4314 2.4314 1.1666 3.4617 3.4617
C4 1.4719 2.0870 2.4314 2.4315 3.4617 1.1666 3.4617
C5 1.4719 2.0870 2.4314 2.4315 3.4617 3.4617 1.1666
N6 2.6384 3.1435 1.1666 3.4617 3.4617 4.3686 4.3686
N7 2.6384 3.1435 3.4617 1.1666 3.4617 4.3686 4.3686
N8 2.6384 3.1435 3.4617 3.4617 1.1666 4.3686 4.3686
Maximum atom distance is 4.3686Å 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 179.032 C1 C4 N7 179.032
C1 C5 N8 179.032 C3 C1 C4 111.374
C3 C1 C5 111.374 C4 C1 C5 111.374
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.494 H2 C1 C4 107.494
H2 C1 C5 107.494

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