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Geometry for CH3N3 (methyl azide) 1A' CS

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

B3LYP/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0699 -1.5674 0.0000   -1.5590 0.1765 0.0000
N2 0.6762 -0.2986 0.0000   -0.1890 0.7147 0.0000
N3 0.0000 0.7238 0.0000   0.7148 -0.1134 0.0000
N4 -0.5133 1.7312 0.0000   1.6294 -0.7782 0.0000
H5 0.6682 -2.3629 0.0000   -2.2290 1.0302 0.0000
H6 -0.6946 -1.6635 0.8907   -1.7518 -0.4254 0.8907
H7 -0.6946 -1.6635 -0.8907   -1.7518 -0.4254 -0.8907
Atom - Atom Distances (Å)
  C1 N2 N3 N4 H5 H6 H7
C1 1.4720 2.2923 3.3283 1.0851 1.0922 1.0922
N2 1.4720 1.2258 2.3527 2.0642 2.1297 2.1297
N3 2.2923 1.2258 1.1307 3.1581 2.6410 2.6410
N4 3.3283 2.3527 1.1307 4.2611 3.5143 3.5143
H5 1.0851 2.0642 3.1581 4.2611 1.7719 1.7719
H6 1.0922 2.1297 2.6410 3.5143 1.7719 1.7814
H7 1.0922 2.1297 2.6410 3.5143 1.7719 1.7814
Maximum atom distance is 4.2611Å 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 116.060 N2 N3 N4 173.516
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H5 106.682 N2 C1 H6 111.454
N2 C1 H7 111.454 H5 C1 H6 108.940
H5 C1 H7 108.940 H6 C1 H7 109.282

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