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Geometry for CH3N3 (methyl azide) 1A' CS

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

CCSD=FULL/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0592 -1.5394 0.0000   -1.5259 0.2117 0.0000
N2 0.7046 -0.2893 0.0000   -0.1613 0.7444 0.0000
N3 0.0000 0.7146 0.0000   0.7035 -0.1253 0.0000
N4 -0.5534 1.6937 0.0000   1.5704 -0.8419 0.0000
H5 0.6626 -2.3467 0.0000   -2.1941 1.0639 0.0000
H6 -0.6829 -1.6250 0.8890   -1.7196 -0.3873 0.8890
H7 -0.6829 -1.6250 -0.8890   -1.7196 -0.3873 -0.8890
Atom - Atom Distances (Å)
  C1 N2 N3 N4 H5 H6 H7
C1 1.4649 2.2548 3.2707 1.0829 1.0894 1.0894
N2 1.4649 1.2265 2.3484 2.0578 2.1213 2.1213
N3 2.2548 1.2265 1.1247 3.1322 2.5944 2.5944
N4 3.2707 2.3484 1.1247 4.2194 3.4382 3.4382
H5 1.0829 2.0578 3.1322 4.2194 1.7668 1.7668
H6 1.0894 2.1213 2.5944 3.4382 1.7668 1.7781
H7 1.0894 2.1213 2.5944 3.4382 1.7668 1.7781
Maximum atom distance is 4.2194Å 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 113.512 N2 N3 N4 174.413
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H5 106.776 N2 C1 H6 111.445
N2 C1 H7 111.445 H5 C1 H6 108.845
H5 C1 H7 108.845 H6 C1 H7 109.390

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