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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=

B1B95/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0062 -0.0614 0.0000   0.0000 -0.0615 -0.0053
C2 -0.0062 1.2777 0.0000   0.0000 1.2775 -0.0253
N3 0.1281 2.4716 0.0000   0.0000 2.4732 0.0913
C4 -0.0062 -0.7609 1.2410   1.2410 -0.7609 0.0051
C5 -0.0062 -0.7609 -1.2410   -1.2410 -0.7609 0.0051
N6 -0.0062 -1.3274 2.2526   2.2526 -1.3274 0.0135
N7 -0.0062 -1.3274 -2.2526   -2.2526 -1.3274 0.0135
H8 -0.6591 3.1156 0.0000   0.0000 3.1054 -0.7053
Atom - Atom Distances (Å)
  C1 C2 N3 C4 C5 N6 N7 H8
C1 1.3391 2.5365 1.4246 1.4246 2.5840 2.5840 3.2433
C2 1.3391 1.2014 2.3866 2.3866 3.4440 3.4440 1.9504
N3 2.5365 1.2014 3.4651 3.4651 4.4187 4.4187 1.0170
C4 1.4246 2.3866 3.4651 2.4820 1.1594 3.5392 4.1223
C5 1.4246 2.3866 3.4651 2.4820 3.5392 1.1594 4.1223
N6 2.5840 3.4440 4.4187 1.1594 3.5392 4.5052 5.0240
N7 2.5840 3.4440 4.4187 3.5392 1.1594 4.5052 5.0240
H8 3.2433 1.9504 1.0170 4.1223 4.1223 5.0240 5.0240
Maximum atom distance is 5.0240Å 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 173.581 C1 C4 N6 179.845
C1 C5 N7 179.845 C2 C1 C4 119.407
C2 C1 C5 119.407 C4 C1 C5 121.185
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 N3 H8 122.869

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