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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/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.8656 -0.1692 0.0000   0.5828 0.6620 0.0000
C2 0.0000 0.7451 0.0000   0.4544 -0.5905 0.0000
C3 0.6556 -0.5325 0.0000   -0.8443 0.0222 0.0000
H4 0.0390 1.8273 0.0000   1.0836 -1.4719 0.0000
H5 1.0434 -0.9591 0.9221   -1.4118 0.1237 0.9221
H6 1.0434 -0.9591 -0.9221   -1.4118 0.1237 -0.9221
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.2590 1.5640 2.1919 2.2624 2.2624
C2 1.2590 1.4360 1.0829 2.2007 2.2007
C3 1.5640 1.4360 2.4391 1.0875 1.0875
H4 2.1919 1.0829 2.4391 3.1021 3.1021
H5 2.2624 2.2007 1.0875 3.1021 1.8442
H6 2.2624 2.2007 1.0875 3.1021 1.8442
Maximum atom distance is 3.1021Å 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 70.597 N1 C3 C2 49.403
C2 N1 C3 60.000 C2 C3 N1 49.403
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H4 138.631 N1 C3 H5 115.975
N1 C3 H6 115.975 C2 C3 H5 120.784
C2 C3 H6 120.784 C3 C2 H4 150.772
H5 C3 H6 115.971

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