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

B1B95/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0453 0.9300 0.0000   0.0031 -0.0452 0.9300
C2 -0.0453 -0.4829 0.6461   0.6477 -0.0003 -0.4829
C3 -0.0453 -0.4829 -0.6461   -0.6414 -0.0900 -0.4829
H4 1.0051 1.2033 0.0000   -0.0698 1.0027 1.2033
H5 -0.0723 -0.9593 1.6259   1.6270 0.0408 -0.9593
H6 -0.0723 -0.9593 -1.6259   -1.6169 -0.1850 -0.9593
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.5536 1.5536 1.0854 2.4927 2.4927
C2 1.5536 1.2923 2.0891 1.0898 2.3216
C3 1.5536 1.2923 2.0891 2.3216 1.0898
H4 1.0854 2.0891 2.0891 2.9122 2.9122
H5 2.4927 1.0898 2.3216 2.9122 3.2518
H6 2.4927 2.3216 1.0898 2.9122 3.2518
Maximum atom distance is 3.2518Å 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 65.425 N1 C3 C2 65.425
C2 N1 C3 49.151
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H5 140.485 N1 C3 H6 140.485
C2 N1 H4 103.239 C2 C3 H6 154.033
C3 N1 H4 103.239 C3 C2 H5 154.033

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