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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=

B3PW91/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0084 -0.0608 0.0000   0.0000 -0.0610 -0.0074
C2 -0.0084 1.2828 0.0000   0.0000 1.2824 -0.0307
N3 0.1370 2.4777 0.0000   0.0000 2.4797 0.0940
C4 -0.0084 -0.7628 1.2427   1.2427 -0.7628 0.0048
C5 -0.0084 -0.7628 -1.2427   -1.2427 -0.7628 0.0048
N6 -0.0084 -1.3328 2.2568   2.2568 -1.3328 0.0147
N7 -0.0084 -1.3328 -2.2568   -2.2568 -1.3328 0.0147
H8 -0.6384 3.1373 0.0000   0.0000 3.1257 -0.6928
Atom - Atom Distances (Å)
  C1 C2 N3 C4 C5 N6 N7 H8
C1 1.3436 2.5427 1.4272 1.4272 2.5905 2.5905 3.2596
C2 1.3436 1.2038 2.3934 2.3934 3.4546 3.4546 1.9586
N3 2.5427 1.2038 3.4736 3.4736 4.4311 4.4311 1.0180
C4 1.4272 2.3934 3.4736 2.4853 1.1634 3.5456 4.1414
C5 1.4272 2.3934 3.4736 2.4853 3.5456 1.1634 4.1414
N6 2.5905 3.4546 4.4311 1.1634 3.5456 4.5136 5.0469
N7 2.5905 3.4546 4.4311 3.5456 1.1634 4.5136 5.0469
H8 3.2596 1.9586 1.0180 4.1414 4.1414 5.0469 5.0469
Maximum atom distance is 5.0469Å 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 173.059 C1 C4 N6 179.880
C1 C5 N7 179.880 C2 C1 C4 119.460
C2 C1 C5 119.460 C4 C1 C5 121.079
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 N3 H8 123.445

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