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Geometry for CHNCH2 (2H-Azirine) 1A' CS

1910171554
InChI=1S/C2H3N/c1-2-3-1/h1H,2H2 INChIKey=NTJMGOWFGQXUDY-UHFFFAOYSA-N

TPSSh/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.8648 -0.1658 0.0000   0.5837 0.6593 0.0000
C2 0.0000 0.7426 0.0000   0.4534 -0.5882 0.0000
C3 0.6560 -0.5334 0.0000   -0.8452 0.0220 0.0000
H4 0.0400 1.8243 0.0000   1.0820 -1.4693 0.0000
H5 1.0387 -0.9593 0.9213   -1.4084 0.1257 0.9213
H6 1.0387 -0.9593 -0.9213   -1.4084 0.1257 -0.9213
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.2542 1.5645 2.1861 2.2587 2.2587
C2 1.2542 1.4348 1.0824 2.1965 2.1965
C3 1.5645 1.4348 2.4368 1.0848 1.0848
H4 2.1861 1.0824 2.4368 3.0976 3.0976
H5 2.2587 2.1965 1.0848 3.0976 1.8426
H6 2.2587 2.1965 1.0848 3.0976 1.8426
Maximum atom distance is 3.0976Å between atoms H4 and H5.
picture of 2H-Azirine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 70.796 N1 C3 C2 49.204
C2 N1 C3 60.000 C2 C3 N1 49.204
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H4 138.529 N1 C3 H5 115.800
N1 C3 H6 115.800 C2 C3 H5 120.698
C2 C3 H6 120.698 C3 C2 H4 150.675
H5 C3 H6 116.274

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