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Geometry for CH2N2 (diazirine) 1A1 C2V

1910171554
InChI=1S/CH2N2/c1-2-3-1/h1H2 INChIKey=GKVDXUXIAHWQIK-UHFFFAOYSA-N

CID/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7963   0.7963 0.0000 0.0000
N2 0.0000 0.6108 -0.5339   -0.5339 0.6108 0.0000
N3 0.0000 -0.6108 -0.5339   -0.5339 -0.6108 0.0000
H4 0.9279 0.0000 1.3486   1.3486 0.0000 0.9279
H5 -0.9279 0.0000 1.3486   1.3486 0.0000 -0.9279
Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C1 1.4637 1.4637 1.0798 1.0798
N2 1.4637 1.2216 2.1858 2.1858
N3 1.4637 1.2216 2.1858 2.1858
H4 1.0798 2.1858 2.1858 1.8558
H5 1.0798 2.1858 2.1858 1.8558
Maximum atom distance is 2.1858Å between atoms N2 and H4.
picture of diazirine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 N3 65.336 C1 N3 N2 65.336
N2 C1 N3 49.327
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H4 117.697 N2 C1 H5 117.697
N3 C1 H4 117.697 N3 C1 H5 117.697
H4 C1 H5 118.480

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