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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

B3LYP/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.8659 -0.1596 0.0000   0.5894 0.6541 0.0000
C2 0.0000 0.7401 0.0000   0.4509 -0.5869 0.0000
C3 0.6565 -0.5364 0.0000   -0.8474 0.0254 0.0000
H4 0.0435 1.8217 0.0000   1.0754 -1.4711 0.0000
H5 1.0395 -0.9634 0.9204   -1.4113 0.1307 0.9204
H6 1.0395 -0.9634 -0.9204   -1.4113 0.1307 -0.9204
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.2487 1.5684 2.1800 2.2636 2.2636
C2 1.2487 1.4355 1.0825 2.1977 2.1977
C3 1.5684 1.4355 2.4366 1.0845 1.0845
H4 2.1800 1.0825 2.4366 3.0978 3.0978
H5 2.2636 2.1977 1.0845 3.0978 1.8407
H6 2.2636 2.1977 1.0845 3.0978 1.8407
Maximum atom distance is 3.0978Å 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 71.119 N1 C3 C2 48.881
C2 N1 C3 60.000 C2 C3 N1 48.881
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H4 138.397 N1 C3 H5 115.943
N1 C3 H6 115.943 C2 C3 H5 120.775
C2 C3 H6 120.775 C3 C2 H4 150.484
H5 C3 H6 116.133

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