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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3N3 (methyl azide)
1A' CS
1910171554
InChI=1S/CH3N3/c1-3-4-2/h1H3 INChIKey=PBTHJVDBCFJQGG-UHFFFAOYSA-N
B97D3/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.0756 |
-1.5772 |
0.0000 |
| N2 |
0.6715 |
-0.3038 |
0.0000 |
| N3 |
0.0000 |
0.7233 |
0.0000 |
| N4 |
-0.5012 |
1.7490 |
0.0000 |
| H5 |
0.6672 |
-2.3742 |
0.0000 |
| H6 |
-0.7029 |
-1.6710 |
0.8945 |
| H7 |
-0.7029 |
-1.6710 |
-0.8945 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4765 |
2.3018 |
3.3533 |
1.0895 |
1.0966 |
1.0966 |
| N2 |
1.4765 |
|
1.2272 |
2.3641 |
2.0704 |
2.1351 |
2.1351 |
| N3 |
2.3018 |
1.2272 |
|
1.1416 |
3.1686 |
2.6508 |
2.6508 |
| N4 |
3.3533 |
2.3641 |
1.1416 |
| 4.2855 |
3.5407 |
3.5407 |
| H5 |
1.0895 |
2.0704 |
3.1686 |
4.2855 |
| 1.7810 |
1.7810 |
| H6 |
1.0966 |
2.1351 |
2.6508 |
3.5407 |
1.7810 |
| 1.7891 |
| H7 |
1.0966 |
2.1351 |
2.6508 |
3.5407 |
1.7810 |
1.7891 |
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Maximum atom distance is 4.2855Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
116.422 |
|
N2 |
N3 |
N4 |
172.867 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
106.613 |
|
N2 |
C1 |
H6 |
111.297 |
|
N2 |
C1 |
H7 |
111.297 |
|
H5 |
C1 |
H6 |
109.118 |
|
H5 |
C1 |
H7 |
109.118 |
|
H6 |
C1 |
H7 |
109.324 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.