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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=

B3PW91/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0064 -0.0615 0.0000   0.0000 -0.0616 -0.0055
C2 -0.0064 1.2770 0.0000   0.0000 1.2768 -0.0255
N3 0.1280 2.4687 0.0000   0.0000 2.4703 0.0910
C4 -0.0064 -0.7602 1.2404   1.2404 -0.7602 0.0050
C5 -0.0064 -0.7602 -1.2404   -1.2404 -0.7602 0.0050
N6 -0.0064 -1.3265 2.2505   2.2505 -1.3264 0.0135
N7 -0.0064 -1.3265 -2.2505   -2.2505 -1.3264 0.0135
H8 -0.6528 3.1195 0.0000   0.0000 3.1094 -0.6995
Atom - Atom Distances (Å)
  C1 C2 N3 C4 C5 N6 N7 H8
C1 1.3385 2.5337 1.4237 1.4237 2.5816 2.5816 3.2460
C2 1.3385 1.1992 2.3851 2.3851 3.4413 3.4413 1.9526
N3 2.5337 1.1992 3.4615 3.4615 4.4142 4.4142 1.0164
C4 1.4237 2.3851 3.4615 2.4809 1.1579 3.5365 4.1242
C5 1.4237 2.3851 3.4615 2.4809 3.5365 1.1579 4.1242
N6 2.5816 3.4413 4.4142 1.1579 3.5365 4.5009 5.0248
N7 2.5816 3.4413 4.4142 3.5365 1.1579 4.5009 5.0248
H8 3.2460 1.9526 1.0164 4.1242 4.1242 5.0248 5.0248
Maximum atom distance is 5.0248Å 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 173.568 C1 C4 N6 179.885
C1 C5 N7 179.885 C2 C1 C4 119.391
C2 C1 C5 119.391 C4 C1 C5 121.219
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 N3 H8 123.383

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