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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

B3LYP/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.8701 -0.1643 0.0000   0.5966 0.6543 0.0000
C2 0.0000 0.7458 0.0000   0.4483 -0.5960 0.0000
C3 0.6597 -0.5376 0.0000   -0.8504 0.0331 0.0000
H4 0.0418 1.8350 0.0000   1.0696 -1.4916 0.0000
H5 1.0454 -0.9669 0.9274   -1.4166 0.1444 0.9274
H6 1.0454 -0.9669 -0.9274   -1.4166 0.1444 -0.9274
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.2591 1.5747 2.1974 2.2745 2.2745
C2 1.2591 1.4430 1.0900 2.2105 2.2105
C3 1.5747 1.4430 2.4518 1.0922 1.0922
H4 2.1974 1.0900 2.4518 3.1173 3.1173
H5 2.2745 2.2105 1.0922 3.1173 1.8547
H6 2.2745 2.2105 1.0922 3.1173 1.8547
Maximum atom distance is 3.1173Å 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 70.920 N1 C3 C2 49.080
C2 N1 C3 60.000 C2 C3 N1 49.080
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H4 138.481 N1 C3 H5 115.861
N1 C3 H6 115.861 C2 C3 H5 120.728
C2 C3 H6 120.728 C3 C2 H4 150.599
H5 C3 H6 116.214

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