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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=

B3LYP/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0066 -0.0586 0.0000   0.0000 -0.0587 -0.0057
C2 -0.0066 1.2788 0.0000   0.0000 1.2786 -0.0260
N3 0.1280 2.4665 0.0000   0.0000 2.4681 0.0907
C4 -0.0066 -0.7611 1.2401   1.2401 -0.7611 0.0049
C5 -0.0066 -0.7611 -1.2401   -1.2401 -0.7611 0.0049
N6 -0.0066 -1.3271 2.2438   2.2438 -1.3270 0.0135
N7 -0.0066 -1.3271 -2.2438   -2.2438 -1.3270 0.0135
H8 -0.6444 3.1258 0.0000   0.0000 3.1157 -0.6917
Atom - Atom Distances (Å)
  C1 C2 N3 C4 C5 N6 N7 H8
C1 1.3375 2.5287 1.4252 1.4252 2.5775 2.5775 3.2477
C2 1.3375 1.1952 2.3873 2.3873 3.4388 3.4388 1.9540
N3 2.5287 1.1952 3.4602 3.4602 4.4095 4.4095 1.0156
C4 1.4252 2.3873 3.4602 2.4801 1.1522 3.5295 4.1295
C5 1.4252 2.3873 3.4602 2.4801 3.5295 1.1522 4.1295
N6 2.5775 3.4388 4.4095 1.1522 3.5295 4.4875 5.0268
N7 2.5775 3.4388 4.4095 3.5295 1.1522 4.4875 5.0268
H8 3.2477 1.9540 1.0156 4.1295 4.1295 5.0268 5.0268
Maximum atom distance is 5.0268Å 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 173.532 C1 C4 N6 179.885
C1 C5 N7 179.885 C2 C1 C4 119.532
C2 C1 C5 119.532 C4 C1 C5 120.937
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 N3 H8 124.015

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