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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/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0353 0.9011 0.0000   0.0025 -0.0352 0.9011
C2 -0.0353 -0.4786 0.6350   0.6359 0.0092 -0.4786
C3 -0.0353 -0.4786 -0.6350   -0.6310 -0.0797 -0.4786
H4 0.9333 1.2383 0.0000   -0.0654 0.9310 1.2383
H5 -0.1310 -0.9016 1.6161   1.6213 -0.0175 -0.9016
H6 -0.1310 -0.9016 -1.6161   -1.6030 -0.2439 -0.9016
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.5188 1.5188 1.0256 2.4230 2.4230
C2 1.5188 1.2700 2.0710 1.0727 2.2925
C3 1.5188 1.2700 2.0710 2.2925 1.0727
H4 1.0256 2.0710 2.0710 2.8851 2.8851
H5 2.4230 1.0727 2.2925 2.8851 3.2323
H6 2.4230 2.2925 1.0727 2.8851 3.2323
Maximum atom distance is 3.2323Å 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 65.286 N1 C3 C2 65.286
C2 N1 C3 49.428
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H5 137.784 N1 C3 H6 137.784
C2 N1 H4 107.377 C2 C3 H6 156.152
C3 N1 H4 107.377 C3 C2 H5 156.152

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