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Geometry for CH3N3 (methyl azide) 1A' CS

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

PBEPBEultrafine/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0770 -1.5778 0.0000   -1.5474 -0.3178 0.0000
N2 0.6691 -0.3097 0.0000   -0.4086 0.6137 0.0000
N3 0.0000 0.7238 0.0000   0.7152 0.1109 0.0000
N4 -0.4960 1.7579 0.0000   1.8132 -0.2208 0.0000
H5 0.6663 -2.3806 0.0000   -2.4546 0.2937 0.0000
H6 -0.7079 -1.6781 0.8970   -1.5499 -0.9567 0.8970
H7 -0.7079 -1.6781 -0.8970   -1.5499 -0.9567 -0.8970
Atom - Atom Distances (Å)
  C1 N2 N3 N4 H5 H6 H7
C1 1.4713 2.3029 3.3620 1.0940 1.1012 1.1012
N2 1.4713 1.2312 2.3733 2.0709 2.1385 2.1385
N3 2.3029 1.2312 1.1470 3.1751 2.6599 2.6599
N4 3.3620 2.3733 1.1470 4.2987 3.5575 3.5575
H5 1.0940 2.0709 3.1751 4.2987 1.7851 1.7851
H6 1.1012 2.1385 2.6599 3.5575 1.7851 1.7939
H7 1.1012 2.1385 2.6599 3.5575 1.7851 1.7939
Maximum atom distance is 4.2987Å 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 116.613 N2 N3 N4 172.707
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H5 106.735 N2 C1 H6 111.656
N2 C1 H7 111.656 H5 C1 H6 108.810
H5 C1 H7 108.810 H6 C1 H7 109.078

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