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Geometry for CH3N3 (methyl azide) 1A' CS

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

MP2=FULL/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0823 -1.5764 0.0000   0.9790 1.2382 0.0000
N2 0.6976 -0.3165 0.0000   -0.3860 0.6617 0.0000
N3 0.0000 0.7187 0.0000   -0.4158 -0.5862 0.0000
N4 -0.5170 1.7626 0.0000   -0.5979 -1.7368 0.0000
H5 0.6519 -2.3879 0.0000   0.8496 2.3249 0.0000
H6 -0.7112 -1.6538 0.9006   1.5368 0.9376 0.9006
H7 -0.7112 -1.6538 -0.9006   1.5368 0.9376 -0.9006
Atom - Atom Distances (Å)
  C1 N2 N3 N4 H5 H6 H7
C1 1.4818 2.2965 3.3671 1.0944 1.1012 1.1012
N2 1.4818 1.2483 2.4078 2.0719 2.1411 2.1411
N3 2.2965 1.2483 1.1649 3.1743 2.6355 2.6355
N4 3.3671 2.4078 1.1649 4.3119 3.5384 3.5384
H5 1.0944 2.0719 3.1743 4.3119 1.7911 1.7911
H6 1.1012 2.1411 2.6355 3.5384 1.7911 1.8012
H7 1.1012 2.1411 2.6355 3.5384 1.7911 1.8012
Maximum atom distance is 4.3119Å 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 114.262 N2 N3 N4 172.371
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H5 106.102 N2 C1 H6 111.126
N2 C1 H7 111.126 H5 C1 H6 109.330
H5 C1 H7 109.330 H6 C1 H7 109.741

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