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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/aug-cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5009   0.0000 0.0000 0.5009
H2 0.0000 0.0000 1.6039   0.0000 0.0000 1.6039
C3 0.0000 1.4038 0.0566   1.1231 0.8423 0.0566
C4 1.2157 -0.7019 0.0566   -1.2910 0.5514 0.0566
C5 -1.2157 -0.7019 0.0566   0.1679 -1.3937 0.0566
N6 0.0000 2.5131 -0.2680   2.0105 1.5079 -0.2680
N7 2.1764 -1.2566 -0.2680   -2.3111 0.9872 -0.2680
N8 -2.1764 -1.2566 -0.2680   0.3006 -2.4951 -0.2680
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1031 1.4724 1.4724 1.4724 2.6281 2.6281 2.6281
H2 1.1031 2.0892 2.0892 2.0892 3.1337 3.1337 3.1337
C3 1.4724 2.0892 2.4315 2.4315 1.1558 3.4525 3.4525
C4 1.4724 2.0892 2.4315 2.4315 3.4525 1.1558 3.4525
C5 1.4724 2.0892 2.4315 2.4315 3.4525 3.4525 1.1558
N6 2.6281 3.1337 1.1558 3.4525 3.4525 4.3529 4.3529
N7 2.6281 3.1337 3.4525 1.1558 3.4525 4.3529 4.3529
N8 2.6281 3.1337 3.4525 3.4525 1.1558 4.3529 4.3529
Maximum atom distance is 4.3529Å 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 178.750 C1 C4 N7 178.750
C1 C5 N8 178.750 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.