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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

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.8522 -0.1557 0.0000   0.5792 0.6442 0.0000
C2 0.0000 0.7273 0.0000   0.4446 -0.5756 0.0000
C3 0.6423 -0.5278 0.0000   -0.8309 0.0251 0.0000
H4 0.0534 1.7979 0.0000   1.0569 -1.4554 0.0000
H5 1.0292 -0.9523 0.9094   -1.3966 0.1244 0.9094
H6 1.0292 -0.9523 -0.9094   -1.3966 0.1244 -0.9094
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.2272 1.5401 2.1533 2.2363 2.2363
C2 1.2272 1.4099 1.0719 2.1696 2.1696
C3 1.5401 1.4099 2.3991 1.0756 1.0756
H4 2.1533 1.0719 2.3991 3.0565 3.0565
H5 2.2363 2.1696 1.0756 3.0565 1.8187
H6 2.2363 2.1696 1.0756 3.0565 1.8187
Maximum atom distance is 3.0565Å 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 71.081 N1 C3 C2 48.919
C2 N1 C3 60.000 C2 C3 N1 48.919
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H4 138.873 N1 C3 H5 116.387
N1 C3 H6 116.387 C2 C3 H5 121.011
C2 C3 H6 121.011 C3 C2 H4 150.046
H5 C3 H6 115.448

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