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Geometry for CH3N3 (methyl azide) 1A' CS

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

PBEPBE/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0778 -1.5790 0.0000   -1.5488 -0.3174 0.0000
N2 0.6678 -0.3100 0.0000   -0.4082 0.6128 0.0000
N3 0.0000 0.7241 0.0000   0.7157 0.1103 0.0000
N4 -0.4942 1.7588 0.0000   1.8135 -0.2205 0.0000
H5 0.6665 -2.3807 0.0000   -2.4544 0.2959 0.0000
H6 -0.7075 -1.6774 0.8976   -1.5500 -0.9548 0.8976
H7 -0.7075 -1.6774 -0.8976   -1.5500 -0.9548 -0.8976
Atom - Atom Distances (Å)
  C1 N2 N3 N4 H5 H6 H7
C1 1.4718 2.3045 3.3637 1.0938 1.1009 1.1009
N2 1.4718 1.2310 2.3728 2.0707 2.1370 2.1370
N3 2.3045 1.2310 1.1466 3.1755 2.6596 2.6596
N4 3.3637 2.3728 1.1466 4.2991 3.5579 3.5579
H5 1.0938 2.0707 3.1755 4.2991 1.7855 1.7855
H6 1.1009 2.1370 2.6596 3.5579 1.7855 1.7952
H7 1.1009 2.1370 2.6596 3.5579 1.7855 1.7952
Maximum atom distance is 4.2991Å 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 116.713 N2 N3 N4 172.680
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H5 106.694 N2 C1 H6 111.519
N2 C1 H7 111.519 H5 C1 H6 108.888
H5 C1 H7 108.888 H6 C1 H7 109.242

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