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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

PBEPBEultrafine/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0369 0.9042 0.0000   0.8994 0.0000 -0.1005
C2 -0.0369 -0.4796 0.6402   -0.4810 0.6402 -0.0030
C3 -0.0369 -0.4796 -0.6402   -0.4810 -0.6402 -0.0030
H4 0.9419 1.2385 0.0000   1.3018 0.0000 0.8523
H5 -0.1204 -0.9065 1.6291   -0.9127 1.6291 -0.0563
H6 -0.1204 -0.9065 -1.6291   -0.9127 -1.6291 -0.0563
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.5248 1.5248 1.0343 2.4371 2.4371
C2 1.5248 1.2805 2.0785 1.0803 2.3107
C3 1.5248 1.2805 2.0785 2.3107 1.0803
H4 1.0343 2.0785 2.0785 2.8955 2.8955
H5 2.4371 1.0803 2.3107 2.8955 3.2582
H6 2.4371 2.3107 1.0803 2.8955 3.2582
Maximum atom distance is 3.2582Å 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 65.172 N1 C3 C2 65.172
C2 N1 C3 49.655
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H5 137.984 N1 C3 H6 137.984
C2 N1 H4 107.057 C2 C3 H6 156.258
C3 N1 H4 107.057 C3 C2 H5 156.258

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