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

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0381 0.9021 0.0000   0.0027 -0.0380 0.9021
C2 -0.0381 -0.4790 0.6361   0.6372 0.0064 -0.4790
C3 -0.0381 -0.4790 -0.6361   -0.6319 -0.0824 -0.4790
H4 0.9359 1.2313 0.0000   -0.0653 0.9336 1.2313
H5 -0.1059 -0.8990 1.6212   1.6246 0.0074 -0.8990
H6 -0.1059 -0.8990 -1.6212   -1.6098 -0.2188 -0.8990
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.5205 1.5205 1.0281 2.4242 2.4242
C2 1.5205 1.2722 2.0684 1.0730 2.2970
C3 1.5205 1.2722 2.0684 2.2970 1.0730
H4 1.0281 2.0684 2.0684 2.8726 2.8726
H5 2.4242 1.0730 2.2970 2.8726 3.2423
H6 2.4242 2.2970 1.0730 2.8726 3.2423
Maximum atom distance is 3.2423Å 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 65.320 N1 C3 C2 65.320
C2 N1 C3 49.361
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H5 137.690 N1 C3 H6 137.690
C2 N1 H4 106.795 C2 C3 H6 156.410
C3 N1 H4 106.795 C3 C2 H5 156.410

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