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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

B2PLYP/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.8710 -0.1697 0.0000   -0.5825 -0.6695 0.0000
C2 0.0000 0.7494 0.0000   -0.4609 0.5909 0.0000
C3 0.6605 -0.5363 0.0000   0.8507 -0.0167 0.0000
H4 0.0404 1.8398 0.0000   -1.0997 1.4755 0.0000
H5 1.0469 -0.9651 0.9295   1.4191 -0.1172 0.9295
H6 1.0469 -0.9651 -0.9295   1.4191 -0.1172 -0.9295
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.2662 1.5748 2.2065 2.2750 2.2750
C2 1.2662 1.4454 1.0911 2.2135 2.2135
C3 1.5748 1.4454 2.4557 1.0942 1.0942
H4 2.2065 1.0911 2.4557 3.1217 3.1217
H5 2.2750 2.2135 1.0942 3.1217 1.8591
H6 2.2750 2.2135 1.0942 3.1217 1.8591
Maximum atom distance is 3.1217Å 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 70.654 N1 C3 C2 49.346
C2 N1 C3 60.000 C2 C3 N1 49.346
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H4 138.657 N1 C3 H5 115.767
N1 C3 H6 115.767 C2 C3 H5 120.662
C2 C3 H6 120.662 C3 C2 H4 150.689
H5 C3 H6 116.320

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