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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/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0097 -0.0566 0.0000   -0.0568 0.0000 -0.0086
C2 -0.0097 1.2806 0.0000   1.2801 0.0000 -0.0336
N3 0.1414 2.4716 0.0000   2.4738 0.0000 0.0951
C4 -0.0097 -0.7607 1.2386   -0.7607 1.2386 0.0046
C5 -0.0097 -0.7607 -1.2386   -0.7607 -1.2386 0.0046
N6 -0.0097 -1.3326 2.2489   -1.3326 2.2489 0.0153
N7 -0.0097 -1.3326 -2.2489   -1.3326 -2.2489 0.0153
H8 -0.6232 3.1398 0.0000   3.1276 0.0000 -0.6820
Atom - Atom Distances (Å)
  C1 C2 N3 C4 C5 N6 N7 H8
C1 1.3372 2.5327 1.4248 1.4248 2.5857 2.5857 3.2548
C2 1.3372 1.2006 2.3876 2.3876 3.4476 3.4476 1.9579
N3 2.5327 1.2006 3.4648 3.4648 4.4218 4.4218 1.0155
C4 1.4248 2.3876 3.4648 2.4773 1.1609 3.5341 4.1382
C5 1.4248 2.3876 3.4648 2.4773 3.5341 1.1609 4.1382
N6 2.5857 3.4476 4.4218 1.1609 3.5341 4.4977 5.0435
N7 2.5857 3.4476 4.4218 3.5341 1.1609 4.4977 5.0435
H8 3.2548 1.9579 1.0155 4.1382 4.1382 5.0435 5.0435
Maximum atom distance is 5.0435Å 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 172.770 C1 C4 N6 179.904
C1 C5 N7 179.904 C2 C1 C4 119.615
C2 C1 C5 119.615 C4 C1 C5 120.770
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 N3 H8 123.919

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