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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=

B2PLYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0091 -0.0593 0.0000   0.0008 -0.0593 -0.0091
C2 -0.0091 1.2843 0.0000   -0.0178 1.2841 -0.0091
N3 0.1411 2.4856 0.0000   -0.0344 2.4853 0.1411
C4 -0.0091 -0.7635 1.2445   1.2550 -0.7462 -0.0091
C5 -0.0091 -0.7635 -1.2445   -1.2339 -0.7806 -0.0091
N6 -0.0091 -1.3375 2.2649   2.2831 -1.3061 -0.0091
N7 -0.0091 -1.3375 -2.2649   -2.2461 -1.3687 -0.0091
H8 -0.6421 3.1381 0.0000   -0.0434 3.1378 -0.6421
Atom - Atom Distances (Å)
  C1 C2 N3 C4 C5 N6 N7 H8
C1 1.3436 2.5493 1.4299 1.4299 2.6007 2.6007 3.2595
C2 1.3436 1.2107 2.3962 2.3962 3.4646 3.4646 1.9590
N3 2.5493 1.2107 3.4825 3.4825 4.4461 4.4461 1.0195
C4 1.4299 2.3962 3.4825 2.4891 1.1707 3.5560 4.1439
C5 1.4299 2.3962 3.4825 2.4891 3.5560 1.1707 4.1439
N6 2.6007 3.4646 4.4461 1.1707 3.5560 4.5297 5.0559
N7 2.6007 3.4646 4.4461 3.5560 1.1707 4.5297 5.0559
H8 3.2595 1.9590 1.0195 4.1439 4.1439 5.0559 5.0559
Maximum atom distance is 5.0559Å 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 172.874 C1 C4 N6 179.864
C1 C5 N7 179.864 C2 C1 C4 119.500
C2 C1 C5 119.500 C4 C1 C5 120.999
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 N3 H8 122.675

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