return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH2N2 (diazirine) 1A1 C2V

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

HF/SDD


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8227   0.8227 0.0000 0.0000
N2 0.0000 0.6123 -0.5474   -0.5474 0.6123 0.0000
N3 0.0000 -0.6123 -0.5474   -0.5474 -0.6123 0.0000
H4 0.9203 0.0000 1.3640   1.3640 0.0000 0.9203
H5 -0.9203 0.0000 1.3640   1.3640 0.0000 -0.9203
Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C1 1.5008 1.5008 1.0677 1.0677
N2 1.5008 1.2246 2.2080 2.2080
N3 1.5008 1.2246 2.2080 2.2080
H4 1.0677 2.2080 2.2080 1.8406
H5 1.0677 2.2080 2.2080 1.8406
Maximum atom distance is 2.2080Å 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 65.922 C1 N3 N2 65.922
N2 C1 N3 48.157
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 119.079

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