return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for HN=C=C(CN)2 (Dicyanoketenimine) 1A' CS

1910171554
InChI=1S/C4HN3/c5-1-4(2-6)3-7/h5H INChIKey=

B2PLYP=FULL/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0107 -0.0590 0.0000   0.0000 -0.0592 -0.0095
C2 -0.0107 1.2851 0.0000   0.0000 1.2847 -0.0365
N3 0.1473 2.4846 0.0000   0.0000 2.4870 0.0974
C4 -0.0107 -0.7635 1.2440   1.2440 -0.7635 0.0046
C5 -0.0107 -0.7635 -1.2440   -1.2440 -0.7635 0.0046
N6 -0.0107 -1.3383 2.2643   2.2643 -1.3382 0.0161
N7 -0.0107 -1.3383 -2.2643   -2.2643 -1.3382 0.0161
H8 -0.6237 3.1482 0.0000   0.0000 3.1350 -0.6867
Atom - Atom Distances (Å)
  C1 C2 N3 C4 C5 N6 N7 H8
C1 1.3441 2.5484 1.4296 1.4296 2.6007 2.6007 3.2652
C2 1.3441 1.2098 2.3967 2.3967 3.4654 3.4654 1.9613
N3 2.5484 1.2098 3.4817 3.4817 4.4459 4.4459 1.0173
C4 1.4296 2.3967 3.4817 2.4879 1.1711 3.5550 4.1502
C5 1.4296 2.3967 3.4817 2.4879 3.5550 1.1711 4.1502
N6 2.6007 3.4654 4.4459 1.1711 3.5550 4.5285 5.0627
N7 2.6007 3.4654 4.4459 3.5550 1.1711 4.5285 5.0627
H8 3.2652 1.9613 1.0173 4.1502 4.1502 5.0627 5.0627
Maximum atom distance is 5.0627Å 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 172.492 C1 C4 N6 179.871
C1 C5 N7 179.871 C2 C1 C4 119.524
C2 C1 C5 119.524 C4 C1 C5 120.951
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 N3 H8 123.212

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