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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

B97D3/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.8680 -0.1655 0.0000   -0.5831 -0.6639 0.0000
C2 0.0000 0.7448 0.0000   -0.4576 0.5876 0.0000
C3 0.6583 -0.5358 0.0000   0.8485 -0.0183 0.0000
H4 0.0406 1.8302 0.0000   -1.0924 1.4690 0.0000
H5 1.0428 -0.9628 0.9239   1.4143 -0.1190 0.9239
H6 1.0428 -0.9628 -0.9239   1.4143 -0.1190 -0.9239
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.2578 1.5705 2.1928 2.2672 2.2672
C2 1.2578 1.4398 1.0862 2.2038 2.2038
C3 1.5705 1.4398 2.4453 1.0881 1.0881
H4 2.1928 1.0862 2.4453 3.1078 3.1078
H5 2.2672 2.2038 1.0881 3.1078 1.8479
H6 2.2672 2.2038 1.0881 3.1078 1.8479
Maximum atom distance is 3.1078Å 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 70.842 N1 C3 C2 49.158
C2 N1 C3 60.000 C2 C3 N1 49.158
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H4 138.508 N1 C3 H5 115.845
N1 C3 H6 115.845 C2 C3 H5 120.704
C2 C3 H6 120.704 C3 C2 H4 150.651
H5 C3 H6 116.244

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