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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=FULLultrafine/cc-pVTZ


Point group is Cs
Atom Internal
x (Å) y (Å) z (Å)
N1 -0.8651 -0.1651 0.0000
C2 0.0000 0.7426 0.0000
C3 0.6568 -0.5340 0.0000
H4 0.0420 1.8193 0.0000
H5 1.0364 -0.9574 0.9181
H6 1.0364 -0.9574 -0.9181
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.2539 1.5660 2.1819 2.2553 2.2553
C2 1.2539 1.4356 1.0775 2.1925 2.1925
C3 1.5660 1.4356 2.4323 1.0799 1.0799
H4 2.1819 1.0775 2.4323 3.0890 3.0890
H5 2.2553 2.1925 1.0799 3.0890 1.8362
H6 2.2553 2.1925 1.0799 3.0890 1.8362
Maximum atom distance is 3.0890Å 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 70.852 N1 C3 C2 49.148
C2 N1 C3 60.000 C2 C3 N1 49.148
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H4 138.606 N1 C3 H5 115.719
N1 C3 H6 115.719 C2 C3 H5 120.624
C2 C3 H6 120.624 C3 C2 H4 150.541
H5 C3 H6 116.458

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