return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

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

CCSD/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0365 0.8983 0.0000   0.0025 -0.0364 0.8983
C2 -0.0365 -0.4766 0.6381   0.6391 0.0079 -0.4766
C3 -0.0365 -0.4766 -0.6381   -0.6340 -0.0807 -0.4766
H4 0.9314 1.2232 0.0000   -0.0646 0.9292 1.2232
H5 -0.1191 -0.8962 1.6192   1.6235 -0.0065 -0.8962
H6 -0.1191 -0.8962 -1.6192   -1.6070 -0.2311 -0.8962
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.5157 1.5157 1.0210 2.4184 2.4184
C2 1.5157 1.2762 2.0575 1.0703 2.2974
C3 1.5157 1.2762 2.0575 2.2974 1.0703
H4 1.0210 2.0575 2.0575 2.8666 2.8666
H5 2.4184 1.0703 2.2974 2.8666 3.2384
H6 2.4184 2.2974 1.0703 2.8666 3.2384
Maximum atom distance is 3.2384Å 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 65.104 N1 C3 C2 65.104
C2 N1 C3 49.793
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H5 137.862 N1 C3 H6 137.862
C2 N1 H4 106.780 C2 C3 H6 156.448
C3 N1 H4 106.780 C3 C2 H5 156.448

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