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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

mPW1PW91/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0360 0.8933 0.0000   0.8885 0.0000 -0.0999
C2 -0.0360 -0.4743 0.6375   -0.4756 0.6375 -0.0020
C3 -0.0360 -0.4743 -0.6375   -0.4756 -0.6375 -0.0020
H4 0.9365 1.2256 0.0000   1.2896 0.0000 0.8463
H5 -0.1260 -0.8940 1.6226   -0.9007 1.6226 -0.0616
H6 -0.1260 -0.8940 -1.6226   -0.9007 -1.6226 -0.0616
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.5089 1.5089 1.0277 2.4156 2.4156
C2 1.5089 1.2750 2.0596 1.0745 2.3005
C3 1.5089 1.2750 2.0596 2.3005 1.0745
H4 1.0277 2.0596 2.0596 2.8730 2.8730
H5 2.4156 1.0745 2.3005 2.8730 3.2452
H6 2.4156 2.3005 1.0745 2.8730 3.2452
Maximum atom distance is 3.2452Å 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 65.008 N1 C3 C2 65.008
C2 N1 C3 49.985
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H5 137.847 N1 C3 H6 137.847
C2 N1 H4 107.041 C2 C3 H6 156.455
C3 N1 H4 107.041 C3 C2 H5 156.455

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