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Geometry for CH3N3 (methyl azide) 1A' CS

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

wB97X-D/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0689 -1.5564 0.0000   -1.5230 -0.3282 0.0000
N2 0.6882 -0.3008 0.0000   -0.4116 0.6283 0.0000
N3 0.0000 0.7193 0.0000   0.7092 0.1203 0.0000
N4 -0.5242 1.7263 0.0000   1.7896 -0.2282 0.0000
H5 0.6681 -2.3667 0.0000   -2.4450 0.2630 0.0000
H6 -0.7015 -1.6543 0.8981   -1.5137 -0.9682 0.8981
H7 -0.7015 -1.6543 -0.8981   -1.5137 -0.9682 -0.8981
Atom - Atom Distances (Å)
  C1 N2 N3 N4 H5 H6 H7
C1 1.4663 2.2767 3.3142 1.0953 1.1029 1.1029
N2 1.4663 1.2305 2.3620 2.0660 2.1377 2.1377
N3 2.2767 1.2305 1.1353 3.1574 2.6330 2.6330
N4 3.3142 2.3620 1.1353 4.2631 3.5024 3.5024
H5 1.0953 2.0660 3.1574 4.2631 1.7860 1.7860
H6 1.1029 2.1377 2.6330 3.5024 1.7860 1.7962
H7 1.1029 2.1377 2.6330 3.5024 1.7860 1.7962
Maximum atom distance is 4.2631Å 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 114.903 N2 N3 N4 173.490
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H5 106.622 N2 C1 H6 111.851
N2 C1 H7 111.851 H5 C1 H6 108.679
H5 C1 H7 108.679 H6 C1 H7 109.044

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