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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=

TPSSh/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0110 -0.0603 0.0000   0.0011 -0.0603 -0.0110
C2 -0.0110 1.2863 0.0000   -0.0235 1.2861 -0.0110
N3 0.1489 2.4839 0.0000   -0.0454 2.4835 0.1489
C4 -0.0110 -0.7638 1.2442   1.2580 -0.7410 -0.0110
C5 -0.0110 -0.7638 -1.2442   -1.2301 -0.7864 -0.0110
N6 -0.0110 -1.3375 2.2613   2.2854 -1.2960 -0.0110
N7 -0.0110 -1.3375 -2.2613   -2.2365 -1.3786 -0.0110
H8 -0.6257 3.1479 0.0000   -0.0575 3.1473 -0.6257
Atom - Atom Distances (Å)
  C1 C2 N3 C4 C5 N6 N7 H8
C1 1.3466 2.5493 1.4294 1.4294 2.5971 2.5971 3.2666
C2 1.3466 1.2083 2.3981 2.3981 3.4638 3.4638 1.9605
N3 2.5493 1.2083 3.4816 3.4816 4.4433 4.4433 1.0202
C4 1.4294 2.3981 3.4816 2.4885 1.1677 3.5522 4.1506
C5 1.4294 2.3981 3.4816 2.4885 3.5522 1.1677 4.1506
N6 2.5971 3.4638 4.4433 1.1677 3.5522 4.5227 5.0607
N7 2.5971 3.4638 4.4433 3.5522 1.1677 4.5227 5.0607
H8 3.2666 1.9605 1.0202 4.1506 4.1506 5.0607 5.0607
Maximum atom distance is 5.0607Å 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 172.399 C1 C4 N6 179.941
C1 C5 N7 179.941 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 123.000

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