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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=

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


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0053 -0.0558 0.0000   0.0008 -0.0558 -0.0053
C2 -0.0053 1.2790 0.0000   -0.0184 1.2789 -0.0053
N3 0.1259 2.4785 0.0000   -0.0356 2.4782 0.1259
C4 -0.0053 -0.7627 1.2466   1.2575 -0.7447 -0.0053
C5 -0.0053 -0.7627 -1.2466   -1.2356 -0.7806 -0.0053
N6 -0.0053 -1.3308 2.2588   2.2777 -1.2982 -0.0053
N7 -0.0053 -1.3308 -2.2588   -2.2395 -1.3631 -0.0053
H8 -0.6809 3.0947 0.0000   -0.0445 3.0943 -0.6809
Atom - Atom Distances (Å)
  C1 C2 N3 C4 C5 N6 N7 H8
C1 1.3348 2.5377 1.4331 1.4331 2.5938 2.5938 3.2221
C2 1.3348 1.2067 2.3922 2.3922 3.4515 3.4515 1.9373
N3 2.5377 1.2067 3.4752 3.4752 4.4306 4.4306 1.0151
C4 1.4331 2.3922 3.4752 2.4933 1.1607 3.5512 4.1098
C5 1.4331 2.3922 3.4752 2.4933 3.5512 1.1607 4.1098
N6 2.5938 3.4515 4.4306 1.1607 3.5512 4.5176 5.0143
N7 2.5938 3.4515 4.4306 3.5512 1.1607 4.5176 5.0143
H8 3.2221 1.9373 1.0151 4.1098 4.1098 5.0143 5.0143
Maximum atom distance is 5.0143Å 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 173.760 C1 C4 N6 179.744
C1 C5 N7 179.744 C2 C1 C4 119.557
C2 C1 C5 119.557 C4 C1 C5 120.886
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 N3 H8 121.131

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