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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
QCISD/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0644 |
-1.5494 |
0.0000 |
|
-1.5129 |
-0.3404 |
0.0000 |
| N2 |
0.7086 |
-0.2952 |
0.0000 |
|
-0.4171 |
0.6444 |
0.0000 |
| N3 |
0.0000 |
0.7173 |
0.0000 |
|
0.7057 |
0.1283 |
0.0000 |
| N4 |
-0.5502 |
1.7104 |
0.0000 |
|
1.7812 |
-0.2355 |
0.0000 |
| H5 |
0.6616 |
-2.3597 |
0.0000 |
|
-2.4400 |
0.2291 |
0.0000 |
| H6 |
-0.6921 |
-1.6356 |
0.8917 |
|
-1.4855 |
-0.9734 |
0.8917 |
| H7 |
-0.6921 |
-1.6356 |
-0.8917 |
|
-1.4855 |
-0.9734 |
-0.8917 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4733 |
2.2676 |
3.2958 |
1.0880 |
1.0939 |
1.0939 |
| N2 |
1.4733 |
|
1.2358 |
2.3678 |
2.0651 |
2.1340 |
2.1340 |
| N3 |
2.2676 |
1.2358 |
|
1.1353 |
3.1474 |
2.6097 |
2.6097 |
| N4 |
3.2958 |
2.3678 |
1.1353 |
| 4.2467 |
3.4657 |
3.4657 |
| H5 |
1.0880 |
2.0651 |
3.1474 |
4.2467 |
| 1.7754 |
1.7754 |
| H6 |
1.0939 |
2.1340 |
2.6097 |
3.4657 |
1.7754 |
| 1.7834 |
| H7 |
1.0939 |
2.1340 |
2.6097 |
3.4657 |
1.7754 |
1.7834 |
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Maximum atom distance is 4.2467Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
113.371 |
|
N2 |
N3 |
N4 |
174.000 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
106.498 |
|
N2 |
C1 |
H6 |
111.601 |
|
N2 |
C1 |
H7 |
111.601 |
|
H5 |
C1 |
H6 |
108.920 |
|
H5 |
C1 |
H7 |
108.920 |
|
H6 |
C1 |
H7 |
109.206 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.