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Geometry for CH2N2 (diazirine) 1A1 C2V

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

MP2=FULL/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8057   0.8057 0.0000 0.0000
N2 0.0000 0.6276 -0.5376   -0.5376 0.6276 0.0000
N3 0.0000 -0.6276 -0.5376   -0.5376 -0.6276 0.0000
H4 0.9315 0.0000 1.3462   1.3462 0.0000 0.9315
H5 -0.9315 0.0000 1.3462   1.3462 0.0000 -0.9315
Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C1 1.4827 1.4827 1.0769 1.0769
N2 1.4827 1.2553 2.1932 2.1932
N3 1.4827 1.2553 2.1932 2.1932
H4 1.0769 2.1932 2.1932 1.8629
H5 1.0769 2.1932 2.1932 1.8629
Maximum atom distance is 2.1932Å 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 64.957 C1 N3 N2 64.957
N2 C1 N3 50.087
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H4 117.045 N2 C1 H5 117.045
N3 C1 H4 117.045 N3 C1 H5 117.045
H4 C1 H5 119.752

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