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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/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1933 -1.6619 0.0000   -1.6704 0.0946 0.0000
N2 0.6528 -0.3880 0.0000   -0.2703 0.7097 0.0000
N3 0.0000 0.7529 0.0000   0.7417 -0.1291 0.0000
N4 -0.3303 1.9063 0.0000   1.8214 -0.6524 0.0000
H5 0.5452 -2.4711 0.0000   -2.3410 0.9609 0.0000
H6 -0.8213 -1.7279 0.9040   -1.8432 -0.5128 0.9040
H7 -0.8213 -1.7279 -0.9040   -1.8432 -0.5128 -0.9040
Atom - Atom Distances (Å)
  C1 N2 N3 N4 H5 H6 H7
C1 1.5293 2.4225 3.5709 1.0955 1.1027 1.1027
N2 1.5293 1.3145 2.4961 2.0858 2.1876 2.1876
N3 2.4225 1.3145 1.1998 3.2698 2.7652 2.7652
N4 3.5709 2.4961 1.1998 4.4641 3.7770 3.7770
H5 1.0955 2.0858 3.2698 4.4641 1.7992 1.7992
H6 1.1027 2.1876 2.7652 3.7770 1.7992 1.8080
H7 1.1027 2.1876 2.7652 3.7770 1.7992 1.8080
Maximum atom distance is 4.4641Å 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 116.630 N2 N3 N4 166.204
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H5 104.021 N2 C1 H6 111.405
N2 C1 H7 111.405 H5 C1 H6 109.860
H5 C1 H7 109.860 H6 C1 H7 110.129

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