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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

B1B95/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.8580 -0.1668 0.0000   0.5767 0.6568 0.0000
C2 0.0000 0.7376 0.0000   0.4512 -0.5834 0.0000
C3 0.6492 -0.5285 0.0000   -0.8369 0.0208 0.0000
H4 0.0387 1.8159 0.0000   1.0803 -1.4601 0.0000
H5 1.0360 -0.9516 0.9172   -1.4017 0.1189 0.9172
H6 1.0360 -0.9516 -0.9172   -1.4017 0.1189 -0.9172
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.2466 1.5500 2.1760 2.2460 2.2460
C2 1.2466 1.4228 1.0790 2.1836 2.1836
C3 1.5500 1.4228 2.4226 1.0816 1.0816
H4 2.1760 1.0790 2.4226 3.0814 3.0814
H5 2.2460 2.1836 1.0816 3.0814 1.8344
H6 2.2460 2.1836 1.0816 3.0814 1.8344
Maximum atom distance is 3.0814Å 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 70.644 N1 C3 C2 49.356
C2 N1 C3 60.000 C2 C3 N1 49.356
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H4 138.561 N1 C3 H5 116.042
N1 C3 H6 116.042 C2 C3 H5 120.749
C2 C3 H6 120.749 C3 C2 H4 150.795
H5 C3 H6 115.986

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