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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=

wB97X-D/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0040 -0.0599 0.0000   0.0009 -0.0599 -0.0040
C2 -0.0040 1.2813 0.0000   -0.0189 1.2811 -0.0040
N3 0.1221 2.4797 0.0000   -0.0366 2.4794 0.1221
C4 -0.0040 -0.7639 1.2470   1.2581 -0.7454 -0.0040
C5 -0.0040 -0.7639 -1.2470   -1.2356 -0.7822 -0.0040
N6 -0.0040 -1.3289 2.2600   2.2794 -1.2955 -0.0040
N7 -0.0040 -1.3289 -2.2600   -2.2402 -1.3621 -0.0040
H8 -0.7019 3.0860 0.0000   -0.0455 3.0856 -0.7019
Atom - Atom Distances (Å)
  C1 C2 N3 C4 C5 N6 N7 H8
C1 1.3412 2.5427 1.4320 1.4320 2.5919 2.5919 3.2224
C2 1.3412 1.2050 2.3953 2.3953 3.4527 3.4527 1.9350
N3 2.5427 1.2050 3.4773 3.4773 4.4305 4.4305 1.0230
C4 1.4320 2.3953 3.4773 2.4940 1.1600 3.5522 4.1065
C5 1.4320 2.3953 3.4773 2.4940 3.5522 1.1600 4.1065
N6 2.5919 3.4527 4.4305 1.1600 3.5522 4.5200 5.0086
N7 2.5919 3.4527 4.4305 3.5522 1.1600 4.5200 5.0086
H8 3.2224 1.9350 1.0230 4.1065 4.1065 5.0086 5.0086
Maximum atom distance is 5.0086Å 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 173.995 C1 C4 N6 179.706
C1 C5 N7 179.706 C2 C1 C4 119.446
C2 C1 C5 119.446 C4 C1 C5 121.108
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 N3 H8 120.342

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