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 CH3N3 (methyl azide) 1A' CS

1910171554
InChI=1S/CH3N3/c1-3-4-2/h1H3 INChIKey=PBTHJVDBCFJQGG-UHFFFAOYSA-N

TPSSh/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0835 -1.5759 0.0000   -1.5698 0.1622 0.0000
N2 0.6788 -0.3116 0.0000   -0.2024 0.7189 0.0000
N3 0.0000 0.7221 0.0000   0.7133 -0.1121 0.0000
N4 -0.4981 1.7560 0.0000   1.6574 -0.7647 0.0000
H5 0.6578 -2.3745 0.0000   -2.2435 1.0186 0.0000
H6 -0.7109 -1.6678 0.8945   -1.7580 -0.4433 0.8945
H7 -0.7109 -1.6678 -0.8945   -1.7580 -0.4433 -0.8945
Atom - Atom Distances (Å)
  C1 N2 N3 N4 H5 H6 H7
C1 1.4764 2.2995 3.3577 1.0896 1.0965 1.0965
N2 1.4764 1.2366 2.3791 2.0630 2.1380 2.1380
N3 2.2995 1.2366 1.1477 3.1657 2.6490 2.6490
N4 3.3577 2.3791 1.1477 4.2892 3.5452 3.5452
H5 1.0896 2.0630 3.1657 4.2892 1.7813 1.7813
H6 1.0965 2.1380 2.6490 3.5452 1.7813 1.7891
H7 1.0965 2.1380 2.6490 3.5452 1.7813 1.7891
Maximum atom distance is 4.2892Å between atoms N4 and H5.
picture of methyl azide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 N3 115.620 N2 N3 N4 172.428
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H5 106.040 N2 C1 H6 111.543
N2 C1 H7 111.543 H5 C1 H6 109.140
H5 C1 H7 109.140 H6 C1 H7 109.342

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