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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

B3LYPultrafine/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.8651 -0.1600 0.0000   0.5884 0.6540 0.0000
C2 0.0000 0.7396 0.0000   0.4507 -0.5864 0.0000
C3 0.6559 -0.5358 0.0000   -0.8466 0.0251 0.0000
H4 0.0427 1.8203 0.0000   1.0754 -1.4693 0.0000
H5 1.0386 -0.9615 0.9197   -1.4094 0.1294 0.9197
H6 1.0386 -0.9615 -0.9197   -1.4094 0.1294 -0.9197
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.2480 1.5667 2.1784 2.2610 2.2610
C2 1.2480 1.4342 1.0816 2.1950 2.1950
C3 1.5667 1.4342 2.4346 1.0833 1.0833
H4 2.1784 1.0816 2.4346 3.0945 3.0945
H5 2.2610 2.1950 1.0833 3.0945 1.8394
H6 2.2610 2.1950 1.0833 3.0945 1.8394
Maximum atom distance is 3.0945Å 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 71.096 N1 C3 C2 48.904
C2 N1 C3 60.000 C2 C3 N1 48.904
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H4 138.384 N1 C3 H5 115.927
N1 C3 H6 115.927 C2 C3 H5 120.729
C2 C3 H6 120.729 C3 C2 H4 150.520
H5 C3 H6 116.208

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