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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/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.8661 -0.1643 0.0000   0.5869 0.6578 0.0000
C2 0.0000 0.7431 0.0000   0.4525 -0.5894 0.0000
C3 0.6579 -0.5349 0.0000   -0.8475 0.0236 0.0000
H4 0.0407 1.8216 0.0000   1.0770 -1.4697 0.0000
H5 1.0373 -0.9602 0.9197   -1.4075 0.1299 0.9197
H6 1.0373 -0.9602 -0.9197   -1.4075 0.1299 -0.9197
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.2544 1.5684 2.1832 2.2588 2.2588
C2 1.2544 1.4373 1.0793 2.1961 2.1961
C3 1.5684 1.4373 2.4359 1.0820 1.0820
H4 2.1832 1.0793 2.4359 3.0947 3.0947
H5 2.2588 2.1961 1.0820 3.0947 1.8394
H6 2.2588 2.1961 1.0820 3.0947 1.8394
Maximum atom distance is 3.0947Å 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 70.905 N1 C3 C2 49.095
C2 N1 C3 60.000 C2 C3 N1 49.095
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H4 138.496 N1 C3 H5 115.698
N1 C3 H6 115.698 C2 C3 H5 120.663
C2 C3 H6 120.663 C3 C2 H4 150.600
H5 C3 H6 116.425

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