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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

CCD/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.8636 -0.1663 0.0000   0.5831 0.6584 0.0000
C2 0.0000 0.7420 0.0000   0.4524 -0.5881 0.0000
C3 0.6551 -0.5324 0.0000   -0.8439 0.0226 0.0000
H4 0.0420 1.8198 0.0000   1.0762 -1.4681 0.0000
H5 1.0360 -0.9563 0.9195   -1.4042 0.1263 0.9195
H6 1.0360 -0.9563 -0.9195   -1.4042 0.1263 -0.9195
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.2533 1.5622 2.1829 2.2534 2.2534
C2 1.2533 1.4329 1.0787 2.1915 2.1915
C3 1.5622 1.4329 2.4308 1.0818 1.0818
H4 2.1829 1.0787 2.4308 3.0887 3.0887
H5 2.2534 2.1915 1.0818 3.0887 1.8391
H6 2.2534 2.1915 1.0818 3.0887 1.8391
Maximum atom distance is 3.0887Å 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 70.759 N1 C3 C2 49.241
C2 N1 C3 60.000 C2 C3 N1 49.241
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H4 138.680 N1 C3 H5 115.728
N1 C3 H6 115.728 C2 C3 H5 120.625
C2 C3 H6 120.625 C3 C2 H4 150.561
H5 C3 H6 116.427

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