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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

PBE1PBE/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0348 0.8919 0.0000   0.8870 0.0000 -0.0996
C2 -0.0348 -0.4741 0.6362   -0.4753 0.6362 -0.0002
C3 -0.0348 -0.4741 -0.6362   -0.4753 -0.6362 -0.0002
H4 0.9332 1.2298 0.0000   1.2944 0.0000 0.8413
H5 -0.1360 -0.8922 1.6220   -0.8997 1.6220 -0.0707
H6 -0.1360 -0.8922 -1.6220   -0.8997 -1.6220 -0.0707
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.5069 1.5069 1.0253 2.4134 2.4134
C2 1.5069 1.2725 2.0603 1.0756 2.2989
C3 1.5069 1.2725 2.0603 2.2989 1.0756
H4 1.0253 2.0603 2.0603 2.8770 2.8770
H5 2.4134 1.0756 2.2989 2.8770 3.2441
H6 2.4134 2.2989 1.0756 2.8770 3.2441
Maximum atom distance is 3.2441Å 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 65.025 N1 C3 C2 65.025
C2 N1 C3 49.949
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H5 137.680 N1 C3 H6 137.680
C2 N1 H4 107.381 C2 C3 H6 156.422
C3 N1 H4 107.381 C3 C2 H5 156.422

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