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Geometry for CH2N2 (diazirine) 1A1 C2V

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

B1B95/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8013   0.8013 0.0000 0.0000
N2 0.0000 0.6115 -0.5365   -0.5365 0.6115 0.0000
N3 0.0000 -0.6115 -0.5365   -0.5365 -0.6115 0.0000
H4 0.9377 0.0000 1.3511   1.3511 0.0000 0.9377
H5 -0.9377 0.0000 1.3511   1.3511 0.0000 -0.9377
Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C1 1.4709 1.4709 1.0870 1.0870
N2 1.4709 1.2229 2.1946 2.1946
N3 1.4709 1.2229 2.1946 2.1946
H4 1.0870 2.1946 2.1946 1.8754
H5 1.0870 2.1946 2.1946 1.8754
Maximum atom distance is 2.1946Å 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 65.436 C1 N3 N2 65.436
N2 C1 N3 49.127
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H4 117.389 N2 C1 H5 117.389
N3 C1 H4 117.389 N3 C1 H5 117.389
H4 C1 H5 119.231

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