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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

wB97X-D/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.8634 -0.1684 0.0000   -0.5764 -0.6646 0.0000
C2 0.0000 0.7430 0.0000   -0.4578 0.5852 0.0000
C3 0.6529 -0.5311 0.0000   0.8415 -0.0160 0.0000
H4 0.0395 1.8264 0.0000   -1.0941 1.4629 0.0000
H5 1.0434 -0.9597 0.9214   1.4131 -0.1131 0.9214
H6 1.0434 -0.9597 -0.9214   1.4131 -0.1131 -0.9214
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.2554 1.5591 2.1896 2.2607 2.2607
C2 1.2554 1.4317 1.0841 2.1992 2.1992
C3 1.5591 1.4317 2.4360 1.0886 1.0886
H4 2.1896 1.0841 2.4360 3.1014 3.1014
H5 2.2607 2.1992 1.0886 3.1014 1.8427
H6 2.2607 2.1992 1.0886 3.1014 1.8427
Maximum atom distance is 3.1014Å 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 70.586 N1 C3 C2 49.414
C2 N1 C3 60.000 C2 C3 N1 49.414
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H4 138.635 N1 C3 H5 116.131
N1 C3 H6 116.131 C2 C3 H5 120.927
C2 C3 H6 120.927 C3 C2 H4 150.779
H5 C3 H6 115.640

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