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Geometry for CH3N3 (methyl azide) 1A' CS

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

B97D3/daug-cc-pVTZ


Point group is Cs
Atom Internal
x (Å) y (Å) z (Å)
C1 -0.0756 -1.5772 0.0000
N2 0.6715 -0.3038 0.0000
N3 0.0000 0.7233 0.0000
N4 -0.5012 1.7490 0.0000
H5 0.6672 -2.3742 0.0000
H6 -0.7029 -1.6710 0.8945
H7 -0.7029 -1.6710 -0.8945
Atom - Atom Distances (Å)
  C1 N2 N3 N4 H5 H6 H7
C1 1.4765 2.3018 3.3533 1.0895 1.0966 1.0966
N2 1.4765 1.2272 2.3641 2.0704 2.1351 2.1351
N3 2.3018 1.2272 1.1416 3.1686 2.6508 2.6508
N4 3.3533 2.3641 1.1416 4.2855 3.5407 3.5407
H5 1.0895 2.0704 3.1686 4.2855 1.7810 1.7810
H6 1.0966 2.1351 2.6508 3.5407 1.7810 1.7891
H7 1.0966 2.1351 2.6508 3.5407 1.7810 1.7891
Maximum atom distance is 4.2855Å 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 116.422 N2 N3 N4 172.867
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H5 106.613 N2 C1 H6 111.297
N2 C1 H7 111.297 H5 C1 H6 109.118
H5 C1 H7 109.118 H6 C1 H7 109.324

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