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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=

HSEh1PBE/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0207 -0.0432 0.0000   0.0006 -0.0432 -0.0207
C2 -0.0207 1.3076 0.0000   -0.0185 1.3075 -0.0207
N3 0.2063 2.5369 0.0000   -0.0358 2.5367 0.2063
C4 -0.0207 -0.7715 1.2571   1.2679 -0.7537 -0.0207
C5 -0.0207 -0.7715 -1.2571   -1.2461 -0.7892 -0.0207
N6 -0.0207 -1.3752 2.2902   2.3094 -1.3427 -0.0207
N7 -0.0207 -1.3752 -2.2902   -2.2706 -1.4074 -0.0207
H8 -0.6562 3.1669 0.0000   -0.0447 3.1666 -0.6562
Atom - Atom Distances (Å)
  C1 C2 N3 C4 C5 N6 N7 H8
C1 1.3508 2.5901 1.4529 1.4529 2.6494 2.6494 3.2724
C2 1.3508 1.2501 2.4297 2.4297 3.5274 3.5274 1.9649
N3 2.5901 1.2501 3.5465 3.5465 4.5389 4.5389 1.0681
C4 1.4529 2.4297 3.5465 2.5143 1.1965 3.5984 4.1828
C5 1.4529 2.4297 3.5465 2.5143 3.5984 1.1965 4.1828
N6 2.6494 3.5274 4.5389 1.1965 3.5984 4.5804 5.1264
N7 2.6494 3.5274 4.5389 3.5984 1.1965 4.5804 5.1264
H8 3.2724 1.9649 1.0681 4.1828 4.1828 5.1264 5.1264
Maximum atom distance is 5.1264Å 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 169.535 C1 C4 N6 179.787
C1 C5 N7 179.787 C2 C1 C4 120.087
C2 C1 C5 120.087 C4 C1 C5 119.827
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 N3 H8 115.678

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