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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/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0697 -1.5666 0.0000   -1.5347 -0.3224 0.0000
N2 0.6776 -0.2984 0.0000   -0.4041 0.6203 0.0000
N3 0.0000 0.7235 0.0000   0.7139 0.1171 0.0000
N4 -0.5146 1.7308 0.0000   1.7912 -0.2276 0.0000
H5 0.6677 -2.3629 0.0000   -2.4398 0.2764 0.0000
H6 -0.6952 -1.6642 0.8903   -1.5297 -0.9554 0.8903
H7 -0.6952 -1.6642 -0.8903   -1.5297 -0.9554 -0.8903
Atom - Atom Distances (Å)
  C1 N2 N3 N4 H5 H6 H7
C1 1.4721 2.2912 3.3273 1.0853 1.0924 1.0924
N2 1.4721 1.2261 2.3534 2.0646 2.1313 2.1313
N3 2.2912 1.2261 1.1311 3.1578 2.6414 2.6414
N4 3.3273 2.3534 1.1311 4.2610 3.5144 3.5144
H5 1.0853 2.0646 3.1578 4.2610 1.7715 1.7715
H6 1.0924 2.1313 2.6414 3.5144 1.7715 1.7806
H7 1.0924 2.1313 2.6414 3.5144 1.7715 1.7806
Maximum atom distance is 4.2610Å 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 115.945 N2 N3 N4 173.512
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H5 106.688 N2 C1 H6 111.567
N2 C1 H7 111.567 H5 C1 H6 108.878
H5 C1 H7 108.878 H6 C1 H7 109.171

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