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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

MP3/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.8664 -0.1691 0.0000   0.5831 0.6627 0.0000
C2 0.0000 0.7459 0.0000   0.4553 -0.5909 0.0000
C3 0.6565 -0.5330 0.0000   -0.8454 0.0215 0.0000
H4 0.0438 1.8218 0.0000   1.0773 -1.4698 0.0000
H5 1.0410 -0.9581 0.9170   -1.4093 0.1235 0.9170
H6 1.0410 -0.9581 -0.9170   -1.4093 0.1235 -0.9170
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.2601 1.5659 2.1891 2.2587 2.2587
C2 1.2601 1.4376 1.0768 2.1973 2.1973
C3 1.5659 1.4376 2.4332 1.0813 1.0813
H4 2.1891 1.0768 2.4332 3.0924 3.0924
H5 2.2587 2.1973 1.0813 3.0924 1.8339
H6 2.2587 2.1973 1.0813 3.0924 1.8339
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 70.614 N1 C3 C2 49.386
C2 N1 C3 60.000 C2 C3 N1 49.386
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H4 138.890 N1 C3 H5 115.922
N1 C3 H6 115.922 C2 C3 H5 120.802
C2 C3 H6 120.802 C3 C2 H4 150.496
H5 C3 H6 115.987

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