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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

B3LYPultrafine/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0357 0.9028 0.0000   0.0025 -0.0356 0.9028
C2 -0.0357 -0.4793 0.6406   0.6415 0.0094 -0.4793
C3 -0.0357 -0.4793 -0.6406   -0.6365 -0.0806 -0.4793
H4 0.9352 1.2450 0.0000   -0.0657 0.9329 1.2450
H5 -0.1288 -0.9062 1.6289   1.6339 -0.0141 -0.9062
H6 -0.1288 -0.9062 -1.6289   -1.6158 -0.2429 -0.9062
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.5234 1.5234 1.0294 2.4361 2.4361
C2 1.5234 1.2812 2.0800 1.0806 2.3112
C3 1.5234 1.2812 2.0800 2.3112 1.0806
H4 1.0294 2.0800 2.0800 2.9005 2.9005
H5 2.4361 1.0806 2.3112 2.9005 3.2578
H6 2.4361 2.3112 1.0806 2.9005 3.2578
Maximum atom distance is 3.2578Å 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 65.132 N1 C3 C2 65.132
C2 N1 C3 49.735
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H5 137.989 N1 C3 H6 137.989
C2 N1 H4 107.554 C2 C3 H6 156.151
C3 N1 H4 107.554 C3 C2 H5 156.151

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