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Geometry for CH3N3 (methyl azide) 1A' CS

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

MP4/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1027 -1.5805 0.0000   -1.5502 -0.3247 0.0000
N2 0.6788 -0.3249 0.0000   -0.4174 0.6261 0.0000
N3 0.0000 0.7181 0.0000   0.7109 0.1013 0.0000
N4 -0.4710 1.7768 0.0000   1.8255 -0.2155 0.0000
H5 0.6199 -2.3936 0.0000   -2.4571 0.2759 0.0000
H6 -0.7293 -1.6565 0.8937   -1.5370 -0.9558 0.8937
H7 -0.7293 -1.6565 -0.8937   -1.5370 -0.9558 -0.8937
Atom - Atom Distances (Å)
  C1 N2 N3 N4 H5 H6 H7
C1 1.4789 2.3009 3.3774 1.0878 1.0941 1.0941
N2 1.4789 1.2444 2.3956 2.0695 2.1342 2.1342
N3 2.3009 1.2444 1.1587 3.1728 2.6399 2.6399
N4 3.3774 2.3956 1.1587 4.3107 3.5571 3.5571
H5 1.0878 2.0695 3.1728 4.3107 1.7783 1.7783
H6 1.0941 2.1342 2.6399 3.5571 1.7783 1.7874
H7 1.0941 2.1342 2.6399 3.5571 1.7783 1.7874
Maximum atom distance is 4.3107Å 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 115.046 N2 N3 N4 170.925
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H5 106.477 N2 C1 H6 111.199
N2 C1 H7 111.199 H5 C1 H6 109.179
H5 C1 H7 109.179 H6 C1 H7 109.530

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