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

mPW1PW91/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0381 0.9487 0.0000   0.0027 -0.0380 0.9487
C2 -0.0381 -0.4996 0.6410   0.6421 0.0078 -0.4996
C3 -0.0381 -0.4996 -0.6410   -0.6367 -0.0838 -0.4996
H4 0.9678 1.2367 0.0000   -0.0692 0.9654 1.2367
H5 -0.1222 -0.9410 1.6111   1.6157 -0.0067 -0.9410
H6 -0.1222 -0.9410 -1.6111   -1.5983 -0.2370 -0.9410
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.5839 1.5839 1.0463 2.4848 2.4848
C2 1.5839 1.2821 2.1065 1.0691 2.2966
C3 1.5839 1.2821 2.1065 2.2966 1.0691
H4 1.0463 2.1065 2.1065 2.9200 2.9200
H5 2.4848 1.0691 2.2966 2.9200 3.2223
H6 2.4848 2.2966 1.0691 2.9200 3.2223
Maximum atom distance is 3.2223Å 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 66.126 N1 C3 C2 66.126
C2 N1 C3 47.748
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H5 138.141 N1 C3 H6 138.141
C2 N1 H4 104.575 C2 C3 H6 155.147
C3 N1 H4 104.575 C3 C2 H5 155.147

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