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Geometry for CH3N3 (methyl azide) 1A' CS

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

B2PLYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0827 -1.5772 0.0000   -1.5457 -0.3242 0.0000
N2 0.6780 -0.3152 0.0000   -0.4157 0.6215 0.0000
N3 0.0000 0.7211 0.0000   0.7125 0.1109 0.0000
N4 -0.4979 1.7624 0.0000   1.8179 -0.2209 0.0000
H5 0.6542 -2.3778 0.0000   -2.4501 0.2807 0.0000
H6 -0.7096 -1.6685 0.8925   -1.5395 -0.9577 0.8925
H7 -0.7096 -1.6685 -0.8925   -1.5395 -0.9577 -0.8925
Atom - Atom Distances (Å)
  C1 N2 N3 N4 H5 H6 H7
C1 1.4735 2.2998 3.3652 1.0881 1.0945 1.0945
N2 1.4735 1.2384 2.3873 2.0628 2.1338 2.1338
N3 2.2998 1.2384 1.1541 3.1673 2.6476 2.6476
N4 3.3652 2.3873 1.1541 4.2975 3.5513 3.5513
H5 1.0881 2.0628 3.1673 4.2975 1.7775 1.7775
H6 1.0945 2.1338 2.6476 3.5513 1.7775 1.7849
H7 1.0945 2.1338 2.6476 3.5513 1.7775 1.7849
Maximum atom distance is 4.2975Å 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 115.724 N2 N3 N4 172.361
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H5 106.297 N2 C1 H6 111.540
N2 C1 H7 111.540 H5 C1 H6 109.057
H5 C1 H7 109.057 H6 C1 H7 109.260

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