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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

PBEPBEultrafine/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   -1.0974 1.4728 0.0000
H5 1.0462 -0.9638 0.9277   1.4176 -0.1173 0.9277
H6 1.0462 -0.9638 -0.9277   1.4176 -0.1173 -0.9277
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.2617 1.5731 2.2001 2.2729 2.2729
C2 1.2617 1.4428 1.0902 2.2094 2.2094
C3 1.5731 1.4428 2.4524 1.0921 1.0921
H4 2.2001 1.0902 2.4524 3.1168 3.1168
H5 2.2729 2.2094 1.0921 3.1168 1.8554
H6 2.2729 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 70.776 N1 C3 C2 49.224
C2 N1 C3 60.000 C2 C3 N1 49.224
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H4 138.500 N1 C3 H5 115.856
N1 C3 H6 115.856 C2 C3 H5 120.653
C2 C3 H6 120.653 C3 C2 H4 150.724
H5 C3 H6 116.297

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