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Geometry for CH2N2 (diazirine) 1A1 C2V

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

CCD/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 0.8022   0.8022 0.0000 0.0000
N2 0.0000 0.6174 -0.5370   -0.5370 0.6174 0.0000
N3 0.0000 -0.6174 -0.5370   -0.5370 -0.6174 0.0000
H4 0.9283 0.0000 1.3521   1.3521 0.0000 0.9283
H5 -0.9283 0.0000 1.3521   1.3521 0.0000 -0.9283
Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C1 1.4747 1.4747 1.0789 1.0789
N2 1.4747 1.2347 2.1935 2.1935
N3 1.4747 1.2347 2.1935 2.1935
H4 1.0789 2.1935 2.1935 1.8566
H5 1.0789 2.1935 2.1935 1.8566
Maximum atom distance is 2.1935Å 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 65.251 C1 N3 N2 65.251
N2 C1 N3 49.497
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H4 117.570 N2 C1 H5 117.570
N3 C1 H4 117.570 N3 C1 H5 117.570
H4 C1 H5 118.721

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