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Geometry for CHNCH2 (2H-Azirine) 1A' CS

1910171554
InChI=1S/C2H3N/c1-2-3-1/h1H,2H2 INChIKey=NTJMGOWFGQXUDY-UHFFFAOYSA-N

PBEPBE/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.8698 -0.1671 0.0000   -0.5834 -0.6664 0.0000
C2 0.0000 0.7468 0.0000   -0.4590 0.5891 0.0000
C3 0.6594 -0.5366 0.0000   0.8499 -0.0180 0.0000
H4 0.0396 1.8363 0.0000   -1.0973 1.4728 0.0000
H5 1.0462 -0.9638 0.9277   1.4177 -0.1173 0.9277
H6 1.0462 -0.9638 -0.9277   1.4177 -0.1173 -0.9277
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.2616 1.5732 2.2001 2.2730 2.2730
C2 1.2616 1.4429 1.0902 2.2094 2.2094
C3 1.5732 1.4429 2.4525 1.0921 1.0921
H4 2.2001 1.0902 2.4525 3.1168 3.1168
H5 2.2730 2.2094 1.0921 3.1168 1.8554
H6 2.2730 2.2094 1.0921 3.1168 1.8554
Maximum atom distance is 3.1168Å between atoms H4 and H5.
picture of 2H-Azirine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 70.777 N1 C3 C2 49.223
C2 N1 C3 60.000 C2 C3 N1 49.223
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H4 138.498 N1 C3 H5 115.859
N1 C3 H6 115.859 C2 C3 H5 120.653
C2 C3 H6 120.653 C3 C2 H4 150.725
H5 C3 H6 116.296

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