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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3N3 (methyl azide)
1A' CS
1910171554
InChI=1S/CH3N3/c1-3-4-2/h1H3 INChIKey=PBTHJVDBCFJQGG-UHFFFAOYSA-N
B3LYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0697 |
-1.5666 |
0.0000 |
|
-1.5347 |
-0.3224 |
0.0000 |
| N2 |
0.6776 |
-0.2984 |
0.0000 |
|
-0.4041 |
0.6203 |
0.0000 |
| N3 |
0.0000 |
0.7235 |
0.0000 |
|
0.7139 |
0.1171 |
0.0000 |
| N4 |
-0.5146 |
1.7308 |
0.0000 |
|
1.7912 |
-0.2276 |
0.0000 |
| H5 |
0.6677 |
-2.3629 |
0.0000 |
|
-2.4398 |
0.2764 |
0.0000 |
| H6 |
-0.6952 |
-1.6642 |
0.8903 |
|
-1.5297 |
-0.9554 |
0.8903 |
| H7 |
-0.6952 |
-1.6642 |
-0.8903 |
|
-1.5297 |
-0.9554 |
-0.8903 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4721 |
2.2912 |
3.3273 |
1.0853 |
1.0924 |
1.0924 |
| N2 |
1.4721 |
|
1.2261 |
2.3534 |
2.0646 |
2.1313 |
2.1313 |
| N3 |
2.2912 |
1.2261 |
|
1.1311 |
3.1578 |
2.6414 |
2.6414 |
| N4 |
3.3273 |
2.3534 |
1.1311 |
| 4.2610 |
3.5144 |
3.5144 |
| H5 |
1.0853 |
2.0646 |
3.1578 |
4.2610 |
| 1.7715 |
1.7715 |
| H6 |
1.0924 |
2.1313 |
2.6414 |
3.5144 |
1.7715 |
| 1.7806 |
| H7 |
1.0924 |
2.1313 |
2.6414 |
3.5144 |
1.7715 |
1.7806 |
|
Maximum atom distance is 4.2610Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
115.945 |
|
N2 |
N3 |
N4 |
173.512 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
106.688 |
|
N2 |
C1 |
H6 |
111.567 |
|
N2 |
C1 |
H7 |
111.567 |
|
H5 |
C1 |
H6 |
108.878 |
|
H5 |
C1 |
H7 |
108.878 |
|
H6 |
C1 |
H7 |
109.171 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.