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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

PBE1PBE/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.8820 -0.1977 0.0000   -0.5752 -0.6972 0.0000
C2 0.0000 0.7712 0.0000   -0.4731 0.6090 0.0000
C3 0.6594 -0.5341 0.0000   0.8485 -0.0172 0.0000
H4 0.0632 1.8640 0.0000   -1.0937 1.5107 0.0000
H5 1.0770 -0.9511 0.9267   1.4341 -0.0903 0.9267
H6 1.0770 -0.9511 -0.9267   1.4341 -0.0903 -0.9267
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.3102 1.5777 2.2680 2.2944 2.2944
C2 1.3102 1.4624 1.0947 2.2327 2.2327
C3 1.5777 1.4624 2.4711 1.0987 1.0987
H4 2.2680 1.0947 2.4711 3.1324 3.1324
H5 2.2944 2.2327 1.0987 3.1324 1.8534
H6 2.2944 2.2327 1.0987 3.1324 1.8534
Maximum atom distance is 3.1324Å 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 69.116 N1 C3 C2 50.884
C2 N1 C3 60.000 C2 C3 N1 50.884
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H4 140.994 N1 C3 H5 116.890
N1 C3 H6 116.890 C2 C3 H5 120.674
C2 C3 H6 120.674 C3 C2 H4 149.890
H5 C3 H6 115.022

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