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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=FULL/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2025 -1.6009 0.0000   -1.5688 -0.3776 0.0000
N2 0.7682 -0.4071 0.0000   -0.4892 0.7187 0.0000
N3 0.0000 0.7272 0.0000   0.7227 0.0801 0.0000
N4 -0.4157 1.8729 0.0000   1.9073 -0.2068 0.0000
H5 0.4410 -2.4999 0.0000   -2.5333 0.1629 0.0000
H6 -0.8469 -1.6228 0.9035   -1.5196 -1.0205 0.9035
H7 -0.8469 -1.6228 -0.9035   -1.5196 -1.0205 -0.9035
Atom - Atom Distances (Å)
  C1 N2 N3 N4 H5 H6 H7
C1 1.5386 2.3368 3.4803 1.1056 1.1099 1.1099
N2 1.5386 1.3699 2.5690 2.1183 2.2142 2.2142
N3 2.3368 1.3699 1.2188 3.2571 2.6562 2.6562
N4 3.4803 2.5690 1.2188 4.4559 3.6362 3.6362
H5 1.1056 2.1183 3.2571 4.4559 1.8012 1.8012
H6 1.1099 2.2142 2.6562 3.6362 1.8012 1.8070
H7 1.1099 2.2142 2.6562 3.6362 1.8012 1.8070
Maximum atom distance is 4.4559Å 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 106.776 N2 N3 N4 165.831
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H5 105.294 N2 C1 H6 112.429
N2 C1 H7 112.429 H5 C1 H6 108.775
H5 C1 H7 108.775 H6 C1 H7 108.976

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