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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=

MP2/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0100 -0.0591 0.0000   0.0000 -0.0593 -0.0088
C2 -0.0100 1.2784 0.0000   0.0000 1.2779 -0.0345
N3 0.1432 2.4765 0.0000   0.0000 2.4788 0.0957
C4 -0.0100 -0.7590 1.2399   1.2399 -0.7591 0.0046
C5 -0.0100 -0.7590 -1.2399   -1.2399 -0.7591 0.0046
N6 -0.0100 -1.3346 2.2656   2.2656 -1.3346 0.0156
N7 -0.0100 -1.3346 -2.2656   -2.2656 -1.3346 0.0156
H8 -0.6239 3.1423 0.0000   0.0000 3.1298 -0.6839
Atom - Atom Distances (Å)
  C1 C2 N3 C4 C5 N6 N7 H8
C1 1.3375 2.5403 1.4238 1.4238 2.5999 2.5999 3.2598
C2 1.3375 1.2079 2.3850 2.3850 3.4584 3.4584 1.9625
N3 2.5403 1.2079 3.4684 3.4684 4.4364 4.4364 1.0157
C4 1.4238 2.3850 3.4684 2.4798 1.1761 3.5524 4.1395
C5 1.4238 2.3850 3.4684 2.4798 3.5524 1.1761 4.1395
N6 2.5999 3.4584 4.4364 1.1761 3.5524 4.5311 5.0550
N7 2.5999 3.4584 4.4364 3.5524 1.1761 4.5311 5.0550
H8 3.2598 1.9625 1.0157 4.1395 4.1395 5.0550 5.0550
Maximum atom distance is 5.0550Å 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 172.714 C1 C4 N6 179.858
C1 C5 N7 179.858 C2 C1 C4 119.444
C2 C1 C5 119.444 C4 C1 C5 121.113
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 N3 H8 123.672

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