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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
HF/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1240 |
-1.5863 |
0.0000 |
|
-1.5793 |
0.1936 |
0.0000 |
| N2 |
0.6909 |
-0.3334 |
0.0000 |
|
-0.1895 |
0.7433 |
0.0000 |
| N3 |
0.0000 |
0.7378 |
0.0000 |
|
0.7231 |
-0.1466 |
0.0000 |
| N4 |
-0.4558 |
1.7729 |
0.0000 |
|
1.6470 |
-0.7989 |
0.0000 |
| H5 |
0.5932 |
-2.3918 |
0.0000 |
|
-2.2263 |
1.0566 |
0.0000 |
| H6 |
-0.7474 |
-1.6658 |
0.8870 |
|
-1.7811 |
-0.4016 |
0.8870 |
| H7 |
-0.7474 |
-1.6658 |
-0.8870 |
|
-1.7811 |
-0.4016 |
-0.8870 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4946 |
2.3274 |
3.3755 |
1.0786 |
1.0871 |
1.0871 |
| N2 |
1.4946 |
|
1.2747 |
2.3982 |
2.0608 |
2.1519 |
2.1519 |
| N3 |
2.3274 |
1.2747 |
|
1.1309 |
3.1854 |
2.6689 |
2.6689 |
| N4 |
3.3755 |
2.3982 |
1.1309 |
| 4.2948 |
3.5632 |
3.5632 |
| H5 |
1.0786 |
2.0608 |
3.1854 |
4.2948 |
| 1.7639 |
1.7639 |
| H6 |
1.0871 |
2.1519 |
2.6689 |
3.5632 |
1.7639 |
| 1.7740 |
| H7 |
1.0871 |
2.1519 |
2.6689 |
3.5632 |
1.7639 |
1.7740 |
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Maximum atom distance is 4.2948Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
114.140 |
|
N2 |
N3 |
N4 |
170.948 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
105.282 |
|
N2 |
C1 |
H6 |
111.964 |
|
N2 |
C1 |
H7 |
111.964 |
|
H5 |
C1 |
H6 |
109.068 |
|
H5 |
C1 |
H7 |
109.068 |
|
H6 |
C1 |
H7 |
109.359 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.