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 CH2NN (diazomethane) 1A1 C2V

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

HSEh1PBE/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 -1.1381   -1.1381 0.0000 0.0000
N2 0.0000 0.0000 0.1524   0.1524 0.0000 0.0000
N3 0.0000 0.0000 1.2929   1.2929 0.0000 0.0000
H4 0.0000 0.9537 -1.6445   -1.6445 0.9537 0.0000
H5 0.0000 -0.9537 -1.6445   -1.6445 -0.9537 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C1 1.2905 2.4310 1.0798 1.0798
N2 1.2905 1.1405 2.0343 2.0343
N3 2.4310 1.1405 3.0884 3.0884
H4 1.0798 2.0343 3.0884 1.9074
H5 1.0798 2.0343 3.0884 1.9074
Maximum atom distance is 3.0884Å between atoms N3 and H4.
picture of diazomethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 N3 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H4 117.970 N2 C1 H5 117.970
H4 C1 H5 124.061

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