|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3N3 (methyl azide)
1A' CS
1910171554
InChI=1S/CH3N3/c1-3-4-2/h1H3 INChIKey=PBTHJVDBCFJQGG-UHFFFAOYSA-N
wB97X-D/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0689 |
-1.5564 |
0.0000 |
|
-1.5230 |
-0.3282 |
0.0000 |
| N2 |
0.6882 |
-0.3008 |
0.0000 |
|
-0.4116 |
0.6283 |
0.0000 |
| N3 |
0.0000 |
0.7193 |
0.0000 |
|
0.7092 |
0.1203 |
0.0000 |
| N4 |
-0.5242 |
1.7263 |
0.0000 |
|
1.7896 |
-0.2282 |
0.0000 |
| H5 |
0.6681 |
-2.3667 |
0.0000 |
|
-2.4450 |
0.2630 |
0.0000 |
| H6 |
-0.7015 |
-1.6543 |
0.8981 |
|
-1.5137 |
-0.9682 |
0.8981 |
| H7 |
-0.7015 |
-1.6543 |
-0.8981 |
|
-1.5137 |
-0.9682 |
-0.8981 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4663 |
2.2767 |
3.3142 |
1.0953 |
1.1029 |
1.1029 |
| N2 |
1.4663 |
|
1.2305 |
2.3620 |
2.0660 |
2.1377 |
2.1377 |
| N3 |
2.2767 |
1.2305 |
|
1.1353 |
3.1574 |
2.6330 |
2.6330 |
| N4 |
3.3142 |
2.3620 |
1.1353 |
| 4.2631 |
3.5024 |
3.5024 |
| H5 |
1.0953 |
2.0660 |
3.1574 |
4.2631 |
| 1.7860 |
1.7860 |
| H6 |
1.1029 |
2.1377 |
2.6330 |
3.5024 |
1.7860 |
| 1.7962 |
| H7 |
1.1029 |
2.1377 |
2.6330 |
3.5024 |
1.7860 |
1.7962 |
|
Maximum atom distance is 4.2631Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
114.903 |
|
N2 |
N3 |
N4 |
173.490 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
106.622 |
|
N2 |
C1 |
H6 |
111.851 |
|
N2 |
C1 |
H7 |
111.851 |
|
H5 |
C1 |
H6 |
108.679 |
|
H5 |
C1 |
H7 |
108.679 |
|
H6 |
C1 |
H7 |
109.044 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.