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 CHNCH2 (2H-Azirine) 1A' CS

1910171554
InChI=1S/C2H3N/c1-2-3-1/h1H,2H2 INChIKey=NTJMGOWFGQXUDY-UHFFFAOYSA-N

B2PLYP=FULL/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.8674 -0.1703 0.0000   0.5927 0.6558 0.0000
C2 0.0000 0.7474 0.0000   0.4475 -0.5986 0.0000
C3 0.6573 -0.5332 0.0000   -0.8457 0.0334 0.0000
H4 0.0424 1.8276 0.0000   1.0604 -1.4891 0.0000
H5 1.0427 -0.9602 0.9194   -1.4101 0.1446 0.9194
H6 1.0427 -0.9602 -0.9194   -1.4101 0.1446 -0.9194
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.2628 1.5673 2.1954 2.2622 2.2622
C2 1.2628 1.4394 1.0811 2.2018 2.2018
C3 1.5673 1.4394 2.4396 1.0845 1.0845
H4 2.1954 1.0811 2.4396 3.1012 3.1012
H5 2.2622 2.2018 1.0845 3.1012 1.8387
H6 2.2622 2.2018 1.0845 3.1012 1.8387
Maximum atom distance is 3.1012Å 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 70.558 N1 C3 C2 49.442
C2 N1 C3 60.000 C2 C3 N1 49.442
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H4 138.864 N1 C3 H5 115.905
N1 C3 H6 115.905 C2 C3 H5 120.834
C2 C3 H6 120.834 C3 C2 H4 150.578
H5 C3 H6 115.936

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