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Geometry for CHNHCH (1H-Azirine) 1A' CS

1910171554
InChI=1S/C2H3N/c1-2-3-1/h1-3H INChIKey=ZHKJHQBOAJQXQR-UHFFFAOYSA-N

TPSSh/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0384 0.9026 0.0000   0.0027 -0.0383 0.9026
C2 -0.0384 -0.4791 0.6375   0.6387 0.0059 -0.4791
C3 -0.0384 -0.4791 -0.6375   -0.6333 -0.0825 -0.4791
H4 0.9403 1.2253 0.0000   -0.0652 0.9380 1.2253
H5 -0.1051 -0.8971 1.6243   1.6277 0.0077 -0.8971
H6 -0.1051 -0.8971 -1.6243   -1.6131 -0.2174 -0.8971
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.5217 1.5217 1.0305 2.4253 2.4253
C2 1.5217 1.2751 2.0662 1.0738 2.3011
C3 1.5217 1.2751 2.0662 2.3011 1.0738
H4 1.0305 2.0662 2.0662 2.8698 2.8698
H5 2.4253 1.0738 2.3011 2.8698 3.2486
H6 2.4253 2.3011 1.0738 2.8698 3.2486
Maximum atom distance is 3.2486Å between atoms H5 and H6.
picture of 1H-Azirine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 65.230 N1 C3 C2 65.230
C2 N1 C3 49.540
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H5 137.609 N1 C3 H6 137.609
C2 N1 H4 106.518 C2 C3 H6 156.779
C3 N1 H4 106.518 C3 C2 H5 156.779

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