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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

CCSD(T)/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.8794 -0.1716 0.0000   0.5930 0.6717 0.0000
C2 0.0000 0.7571 0.0000   0.4611 -0.6005 0.0000
C3 0.6690 -0.5416 0.0000   -0.8604 0.0221 0.0000
H4 0.0400 1.8499 0.0000   1.0949 -1.4915 0.0000
H5 1.0509 -0.9709 0.9338   -1.4249 0.1300 0.9338
H6 1.0509 -0.9709 -0.9338   -1.4249 0.1300 -0.9338
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.2790 1.5920 2.2207 2.2885 2.2885
C2 1.2790 1.4609 1.0935 2.2277 2.2277
C3 1.5920 1.4609 2.4728 1.0965 1.0965
H4 2.2207 1.0935 2.4728 3.1386 3.1386
H5 2.2885 2.2277 1.0965 3.1386 1.8676
H6 2.2885 2.2277 1.0965 3.1386 1.8676
Maximum atom distance is 3.1386Å 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 70.693 N1 C3 C2 49.307
C2 N1 C3 60.000 C2 C3 N1 49.307
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H4 138.658 N1 C3 H5 115.457
N1 C3 H6 115.457 C2 C3 H5 120.508
C2 C3 H6 120.508 C3 C2 H4 150.649
H5 C3 H6 116.781

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