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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=

MP2/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0115 -0.0563 0.0000   0.0000 -0.0565 -0.0103
C2 -0.0115 1.2946 0.0000   0.0000 1.2941 -0.0391
N3 0.1560 2.5066 0.0000   0.0000 2.5094 0.1025
C4 -0.0115 -0.7661 1.2509   1.2509 -0.7661 0.0049
C5 -0.0115 -0.7661 -1.2509   -1.2509 -0.7661 0.0049
N6 -0.0115 -1.3513 2.2851   2.2851 -1.3513 0.0174
N7 -0.0115 -1.3513 -2.2851   -2.2851 -1.3513 0.0174
H8 -0.6567 3.1348 0.0000   0.0000 3.1201 -0.7235
Atom - Atom Distances (Å)
  C1 C2 N3 C4 C5 N6 N7 H8
C1 1.3509 2.5684 1.4382 1.4382 2.6265 2.6265 3.2557
C2 1.3509 1.2236 2.4106 2.4106 3.4961 3.4961 1.9500
N3 2.5684 1.2236 3.5076 3.5076 4.4871 4.4871 1.0272
C4 1.4382 2.4106 3.5076 2.5018 1.1883 3.5841 4.1470
C5 1.4382 2.4106 3.5076 2.5018 3.5841 1.1883 4.1470
N6 2.6265 3.4961 4.4871 1.1883 3.5841 4.5702 5.0758
N7 2.6265 3.4961 4.4871 3.5841 1.1883 4.5702 5.0758
H8 3.2557 1.9500 1.0272 4.1470 4.1470 5.0758 5.0758
Maximum atom distance is 5.0758Å 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 172.132 C1 C4 N6 179.936
C1 C5 N7 179.936 C2 C1 C4 119.570
C2 C1 C5 119.570 C4 C1 C5 120.859
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 N3 H8 119.833

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