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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
MP4/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1027 |
-1.5805 |
0.0000 |
|
-1.5502 |
-0.3247 |
0.0000 |
| N2 |
0.6788 |
-0.3249 |
0.0000 |
|
-0.4174 |
0.6261 |
0.0000 |
| N3 |
0.0000 |
0.7181 |
0.0000 |
|
0.7109 |
0.1013 |
0.0000 |
| N4 |
-0.4710 |
1.7768 |
0.0000 |
|
1.8255 |
-0.2155 |
0.0000 |
| H5 |
0.6199 |
-2.3936 |
0.0000 |
|
-2.4571 |
0.2759 |
0.0000 |
| H6 |
-0.7293 |
-1.6565 |
0.8937 |
|
-1.5370 |
-0.9558 |
0.8937 |
| H7 |
-0.7293 |
-1.6565 |
-0.8937 |
|
-1.5370 |
-0.9558 |
-0.8937 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4789 |
2.3009 |
3.3774 |
1.0878 |
1.0941 |
1.0941 |
| N2 |
1.4789 |
|
1.2444 |
2.3956 |
2.0695 |
2.1342 |
2.1342 |
| N3 |
2.3009 |
1.2444 |
|
1.1587 |
3.1728 |
2.6399 |
2.6399 |
| N4 |
3.3774 |
2.3956 |
1.1587 |
| 4.3107 |
3.5571 |
3.5571 |
| H5 |
1.0878 |
2.0695 |
3.1728 |
4.3107 |
| 1.7783 |
1.7783 |
| H6 |
1.0941 |
2.1342 |
2.6399 |
3.5571 |
1.7783 |
| 1.7874 |
| H7 |
1.0941 |
2.1342 |
2.6399 |
3.5571 |
1.7783 |
1.7874 |
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Maximum atom distance is 4.3107Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
115.046 |
|
N2 |
N3 |
N4 |
170.925 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
106.477 |
|
N2 |
C1 |
H6 |
111.199 |
|
N2 |
C1 |
H7 |
111.199 |
|
H5 |
C1 |
H6 |
109.179 |
|
H5 |
C1 |
H7 |
109.179 |
|
H6 |
C1 |
H7 |
109.530 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.