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

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

B3LYP/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0359 0.8984 0.0000   0.8937 0.0000 -0.0993
C2 -0.0359 -0.4777 0.6344   -0.4791 0.6344 -0.0020
C3 -0.0359 -0.4777 -0.6344   -0.4791 -0.6344 -0.0020
H4 0.9278 1.2437 0.0000   1.3061 0.0000 0.8376
H5 -0.1232 -0.9000 1.6155   -0.9064 1.6155 -0.0592
H6 -0.1232 -0.9000 -1.6155   -0.9064 -1.6155 -0.0592
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.5153 1.5153 1.0236 2.4190 2.4190
C2 1.5153 1.2687 2.0722 1.0717 2.2908
C3 1.5153 1.2687 2.0722 2.2908 1.0717
H4 1.0236 2.0722 2.0722 2.8826 2.8826
H5 2.4190 1.0717 2.2908 2.8826 3.2310
H6 2.4190 2.2908 1.0717 2.8826 3.2310
Maximum atom distance is 3.2310Å 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 65.252 N1 C3 C2 65.252
C2 N1 C3 49.495
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H5 137.822 N1 C3 H6 137.822
C2 N1 H4 107.835 C2 C3 H6 156.276
C3 N1 H4 107.835 C3 C2 H5 156.276

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