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Geometry for CH3N3 (methyl azide) 1A' CS

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

QCISD/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0644 -1.5494 0.0000   -1.5129 -0.3404 0.0000
N2 0.7086 -0.2952 0.0000   -0.4171 0.6444 0.0000
N3 0.0000 0.7173 0.0000   0.7057 0.1283 0.0000
N4 -0.5502 1.7104 0.0000   1.7812 -0.2355 0.0000
H5 0.6616 -2.3597 0.0000   -2.4400 0.2291 0.0000
H6 -0.6921 -1.6356 0.8917   -1.4855 -0.9734 0.8917
H7 -0.6921 -1.6356 -0.8917   -1.4855 -0.9734 -0.8917
Atom - Atom Distances (Å)
  C1 N2 N3 N4 H5 H6 H7
C1 1.4733 2.2676 3.2958 1.0880 1.0939 1.0939
N2 1.4733 1.2358 2.3678 2.0651 2.1340 2.1340
N3 2.2676 1.2358 1.1353 3.1474 2.6097 2.6097
N4 3.2958 2.3678 1.1353 4.2467 3.4657 3.4657
H5 1.0880 2.0651 3.1474 4.2467 1.7754 1.7754
H6 1.0939 2.1340 2.6097 3.4657 1.7754 1.7834
H7 1.0939 2.1340 2.6097 3.4657 1.7754 1.7834
Maximum atom distance is 4.2467Å 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 113.371 N2 N3 N4 174.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H5 106.498 N2 C1 H6 111.601
N2 C1 H7 111.601 H5 C1 H6 108.920
H5 C1 H7 108.920 H6 C1 H7 109.206

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