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Geometry for CH3N3 (methyl azide) 1A' CS

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

LSDA/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.4375 -0.6184 0.0000   -0.8271 -1.3284 0.0000
N2 0.0000 -0.7153 0.0000   -0.7072 0.1073 0.0000
N3 0.6494 0.3102 0.0000   0.4042 0.5955 0.0000
N4 1.3634 1.1968 0.0000   1.3878 1.1684 0.0000
H5 -1.8379 -1.6374 0.0000   -1.8947 -1.5713 0.0000
H6 -1.8136 -0.0972 0.8958   -0.3683 -1.7785 0.8958
H7 -1.8136 -0.0972 -0.8958   -0.3683 -1.7785 -0.8958
Atom - Atom Distances (Å)
  C1 N2 N3 N4 H5 H6 H7
C1 1.4407 2.2841 3.3376 1.0949 1.1025 1.1025
N2 1.4407 1.2138 2.3484 2.0563 2.1151 2.1151
N3 2.2841 1.2138 1.1383 3.1591 2.6523 2.6523
N4 3.3376 2.3484 1.1383 4.2756 3.5454 3.5454
H5 1.0949 2.0563 3.1591 4.2756 1.7819 1.7819
H6 1.1025 2.1151 2.6523 3.5454 1.7819 1.7916
H7 1.1025 2.1151 2.6523 3.5454 1.7819 1.7916
Maximum atom distance is 4.2756Å 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 118.489 N2 N3 N4 173.497
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H5 107.598 N2 C1 H6 111.850
N2 C1 H7 111.850 H5 C1 H6 108.374
H5 C1 H7 108.374 H6 C1 H7 108.679

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