return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CHNCH2 (2H-Azirine) 1A' CS

1910171554
InChI=1S/C2H3N/c1-2-3-1/h1H,2H2 INChIKey=NTJMGOWFGQXUDY-UHFFFAOYSA-N

MP4=FULL/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.9105 -0.1507 0.0000   -0.6368 -0.6679 0.0000
C2 0.0000 0.7709 0.0000   -0.4636 0.6159 0.0000
C3 0.6989 -0.5715 0.0000   0.9021 -0.0363 0.0000
H4 0.0717 1.8488 0.0000   -1.0545 1.5203 0.0000
H5 1.0540 -0.9954 0.9328   1.4407 -0.1614 0.9328
H6 1.0540 -0.9954 -0.9328   1.4407 -0.1614 -0.9328
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.2955 1.6635 2.2277 2.3329 2.3329
C2 1.2955 1.5134 1.0803 2.2585 2.2585
C3 1.6635 1.5134 2.5002 1.0843 1.0843
H4 2.2277 1.0803 2.5002 3.1503 3.1503
H5 2.3329 2.2585 1.0843 3.1503 1.8655
H6 2.3329 2.2585 1.0843 3.1503 1.8655
Maximum atom distance is 3.1503Å 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 72.158 N1 C3 C2 47.842
C2 N1 C3 60.000 C2 C3 N1 47.842
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H4 139.154 N1 C3 H5 114.560
N1 C3 H6 114.560 C2 C3 H5 119.864
C2 C3 H6 119.864 C3 C2 H4 148.688
H5 C3 H6 118.683

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