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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

G2
This model chemistry uses a geometry from MP2=FULL/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.8669 -0.1788 0.0000   0.5786 0.6699 0.0000
C2 0.0000 0.7523 0.0000   0.4583 -0.5966 0.0000
C3 0.6585 -0.5298 0.0000   -0.8449 0.0190 0.0000
H4 0.0363 1.8345 0.0000   1.0888 -1.4770 0.0000
H5 1.0408 -0.9590 0.9216   -1.4096 0.1265 0.9216
H6 1.0408 -0.9590 -0.9216   -1.4096 0.1265 -0.9216
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.2722 1.5653 2.2067 2.2578 2.2578
C2 1.2722 1.4413 1.0829 2.2048 2.2048
C3 1.5653 1.4413 2.4448 1.0862 1.0862
H4 2.2067 1.0829 2.4448 3.1084 3.1084
H5 2.2578 2.2048 1.0862 3.1084 1.8431
H6 2.2578 2.2048 1.0862 3.1084 1.8431
Maximum atom distance is 3.1084Å 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 68.128 N1 C3 C2 49.331
C2 N1 C3 62.541 C2 C3 N1 49.331
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H4 139.930 N1 C3 H5 116.848
N1 C3 H6 116.848 C2 C3 H5 120.983
C2 C3 H6 120.983 C3 C2 H4 151.942
H5 C3 H6 115.031

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