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Geometry for HN=C=C(CN)2 (Dicyanoketenimine) 1A' CS

1910171554
InChI=1S/C4HN3/c5-1-4(2-6)3-7/h5H INChIKey=

PBEPBE/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0108 -0.0611 0.0000   -0.0613 0.0000 -0.0096
C2 -0.0108 1.2868 0.0000   1.2863 0.0000 -0.0367
N3 0.1482 2.4848 0.0000   2.4873 0.0000 0.0981
C4 -0.0108 -0.7633 1.2418   -0.7633 1.2418 0.0046
C5 -0.0108 -0.7633 -1.2418   -0.7633 -1.2418 0.0046
N6 -0.0108 -1.3388 2.2589   -1.3388 2.2589 0.0162
N7 -0.0108 -1.3388 -2.2589   -1.3388 -2.2589 0.0162
H8 -0.6275 3.1551 0.0000   3.1418 0.0000 -0.6910
Atom - Atom Distances (Å)
  C1 C2 N3 C4 C5 N6 N7 H8
C1 1.3479 2.5509 1.4266 1.4266 2.5952 2.5952 3.2748
C2 1.3479 1.2085 2.3969 2.3969 3.4636 3.4636 1.9674
N3 2.5509 1.2085 3.4810 3.4810 4.4439 4.4439 1.0252
C4 1.4266 2.3969 3.4810 2.4837 1.1686 3.5477 4.1565
C5 1.4266 2.3969 3.4810 2.4837 3.5477 1.1686 4.1565
N6 2.5952 3.4636 4.4439 1.1686 3.5477 4.5178 5.0674
N7 2.5952 3.4636 4.4439 3.5477 1.1686 4.5178 5.0674
H8 3.2748 1.9674 1.0252 4.1565 4.1565 5.0674 5.0674
Maximum atom distance is 5.0674Å between atoms N6 and H8.
picture of Dicyanoketenimine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N3 172.438 C1 C4 N6 179.979
C1 C5 N7 179.979 C2 C1 C4 119.484
C2 C1 C5 119.484 C4 C1 C5 121.032
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 N3 H8 123.268

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