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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
MP2=FULL/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0823 |
-1.5764 |
0.0000 |
|
0.9790 |
1.2382 |
0.0000 |
| N2 |
0.6976 |
-0.3165 |
0.0000 |
|
-0.3860 |
0.6617 |
0.0000 |
| N3 |
0.0000 |
0.7187 |
0.0000 |
|
-0.4158 |
-0.5862 |
0.0000 |
| N4 |
-0.5170 |
1.7626 |
0.0000 |
|
-0.5979 |
-1.7368 |
0.0000 |
| H5 |
0.6519 |
-2.3879 |
0.0000 |
|
0.8496 |
2.3249 |
0.0000 |
| H6 |
-0.7112 |
-1.6538 |
0.9006 |
|
1.5368 |
0.9376 |
0.9006 |
| H7 |
-0.7112 |
-1.6538 |
-0.9006 |
|
1.5368 |
0.9376 |
-0.9006 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4818 |
2.2965 |
3.3671 |
1.0944 |
1.1012 |
1.1012 |
| N2 |
1.4818 |
|
1.2483 |
2.4078 |
2.0719 |
2.1411 |
2.1411 |
| N3 |
2.2965 |
1.2483 |
|
1.1649 |
3.1743 |
2.6355 |
2.6355 |
| N4 |
3.3671 |
2.4078 |
1.1649 |
| 4.3119 |
3.5384 |
3.5384 |
| H5 |
1.0944 |
2.0719 |
3.1743 |
4.3119 |
| 1.7911 |
1.7911 |
| H6 |
1.1012 |
2.1411 |
2.6355 |
3.5384 |
1.7911 |
| 1.8012 |
| H7 |
1.1012 |
2.1411 |
2.6355 |
3.5384 |
1.7911 |
1.8012 |
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Maximum atom distance is 4.3119Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
114.262 |
|
N2 |
N3 |
N4 |
172.371 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
106.102 |
|
N2 |
C1 |
H6 |
111.126 |
|
N2 |
C1 |
H7 |
111.126 |
|
H5 |
C1 |
H6 |
109.330 |
|
H5 |
C1 |
H7 |
109.330 |
|
H6 |
C1 |
H7 |
109.741 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.