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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

mPW1PW91/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.8616 -0.1657 0.0000   0.5840 0.6548 0.0000
C2 0.0000 0.7399 0.0000   0.4493 -0.5879 0.0000
C3 0.6522 -0.5312 0.0000   -0.8407 0.0260 0.0000
H4 0.0408 1.8214 0.0000   1.0737 -1.4719 0.0000
H5 1.0387 -0.9570 0.9206   -1.4064 0.1296 0.9206
H6 1.0387 -0.9570 -0.9206   -1.4064 0.1296 -0.9206
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.2500 1.5573 2.1824 2.2550 2.2550
C2 1.2500 1.4287 1.0823 2.1923 2.1923
C3 1.5573 1.4287 2.4308 1.0855 1.0855
H4 2.1824 1.0823 2.4308 3.0924 3.0924
H5 2.2550 2.1923 1.0855 3.0924 1.8412
H6 2.2550 2.1923 1.0855 3.0924 1.8412
Maximum atom distance is 3.0924Å 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 70.738 N1 C3 C2 49.262
C2 N1 C3 60.000 C2 C3 N1 49.262
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H4 138.582 N1 C3 H5 115.990
N1 C3 H6 115.990 C2 C3 H5 120.770
C2 C3 H6 120.770 C3 C2 H4 150.680
H5 C3 H6 116.016

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