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Geometry for CH3N3 (methyl azide) 1A' CS

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

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


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0579 -1.5427 0.0000   -1.5270 0.2270 0.0000
N2 0.7150 -0.2875 0.0000   -0.1510 0.7556 0.0000
N3 0.0000 0.7169 0.0000   0.7047 -0.1319 0.0000
N4 -0.5651 1.6947 0.0000   1.5617 -0.8673 0.0000
H5 0.6689 -2.3513 0.0000   -2.1880 1.0902 0.0000
H6 -0.6852 -1.6306 0.8912   -1.7288 -0.3735 0.8912
H7 -0.6852 -1.6306 -0.8912   -1.7288 -0.3735 -0.8912
Atom - Atom Distances (Å)
  C1 N2 N3 N4 H5 H6 H7
C1 1.4741 2.2604 3.2769 1.0872 1.0934 1.0934
N2 1.4741 1.2328 2.3595 2.0643 2.1351 2.1351
N3 2.2604 1.2328 1.1293 3.1403 2.6028 2.6028
N4 3.2769 2.3595 1.1293 4.2300 3.4447 3.4447
H5 1.0872 2.0643 3.1403 4.2300 1.7741 1.7741
H6 1.0934 2.1351 2.6028 3.4447 1.7741 1.7824
H7 1.0934 2.1351 2.6028 3.4447 1.7741 1.7824
Maximum atom distance is 4.2300Å 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 112.936 N2 N3 N4 174.582
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H5 106.430 N2 C1 H6 111.668
N2 C1 H7 111.668 H5 C1 H6 108.894
H5 C1 H7 108.894 H6 C1 H7 109.188

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