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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=

CCD/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0066 -0.0508 0.0000   0.0000 -0.0066 -0.0508
C2 -0.0066 1.2861 0.0000   0.0000 -0.0066 1.2861
N3 0.1336 2.4923 0.0000   -0.0009 0.1336 2.4923
C4 -0.0066 -0.7651 1.2490   1.2490 0.0022 -0.7651
C5 -0.0066 -0.7651 -1.2490   -1.2490 -0.0153 -0.7651
N6 -0.0066 -1.3407 2.2626   2.2625 0.0093 -1.3407
N7 -0.0066 -1.3407 -2.2626   -2.2625 -0.0224 -1.3407
H8 -0.6852 3.0940 0.0000   0.0048 -0.6851 3.0940
Atom - Atom Distances (Å)
  C1 C2 N3 C4 C5 N6 N7 H8
C1 1.3369 2.5470 1.4389 1.4389 2.6044 2.6044 3.2172
C2 1.3369 1.2143 2.4016 2.4016 3.4669 3.4669 1.9311
N3 2.5470 1.2143 3.4915 3.4915 4.4532 4.4532 1.0161
C4 1.4389 2.4016 3.4915 2.4981 1.1656 3.5585 4.1126
C5 1.4389 2.4016 3.4915 2.4981 3.5585 1.1656 4.1126
N6 2.6044 3.4669 4.4532 1.1656 3.5585 4.5251 5.0246
N7 2.6044 3.4669 4.4532 3.5585 1.1656 4.5251 5.0246
H8 3.2172 1.9311 1.0161 4.1126 4.1126 5.0246 5.0246
Maximum atom distance is 5.0246Å 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 173.370 C1 C4 N6 179.829
C1 C5 N7 179.829 C2 C1 C4 119.765
C2 C1 C5 119.765 C4 C1 C5 120.471
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 N3 H8 119.683

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