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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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Geometry for CH3N3 (methyl azide)
1A' CS
1910171554
InChI=1S/CH3N3/c1-3-4-2/h1H3 INChIKey=PBTHJVDBCFJQGG-UHFFFAOYSA-N
MP2=FULL/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2025 |
-1.6009 |
0.0000 |
|
-1.5688 |
-0.3776 |
0.0000 |
| N2 |
0.7682 |
-0.4071 |
0.0000 |
|
-0.4892 |
0.7187 |
0.0000 |
| N3 |
0.0000 |
0.7272 |
0.0000 |
|
0.7227 |
0.0801 |
0.0000 |
| N4 |
-0.4157 |
1.8729 |
0.0000 |
|
1.9073 |
-0.2068 |
0.0000 |
| H5 |
0.4410 |
-2.4999 |
0.0000 |
|
-2.5333 |
0.1629 |
0.0000 |
| H6 |
-0.8469 |
-1.6228 |
0.9035 |
|
-1.5196 |
-1.0205 |
0.9035 |
| H7 |
-0.8469 |
-1.6228 |
-0.9035 |
|
-1.5196 |
-1.0205 |
-0.9035 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5386 |
2.3368 |
3.4803 |
1.1056 |
1.1099 |
1.1099 |
| N2 |
1.5386 |
|
1.3699 |
2.5690 |
2.1183 |
2.2142 |
2.2142 |
| N3 |
2.3368 |
1.3699 |
|
1.2188 |
3.2571 |
2.6562 |
2.6562 |
| N4 |
3.4803 |
2.5690 |
1.2188 |
| 4.4559 |
3.6362 |
3.6362 |
| H5 |
1.1056 |
2.1183 |
3.2571 |
4.4559 |
| 1.8012 |
1.8012 |
| H6 |
1.1099 |
2.2142 |
2.6562 |
3.6362 |
1.8012 |
| 1.8070 |
| H7 |
1.1099 |
2.2142 |
2.6562 |
3.6362 |
1.8012 |
1.8070 |
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Maximum atom distance is 4.4559Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
106.776 |
|
N2 |
N3 |
N4 |
165.831 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
105.294 |
|
N2 |
C1 |
H6 |
112.429 |
|
N2 |
C1 |
H7 |
112.429 |
|
H5 |
C1 |
H6 |
108.775 |
|
H5 |
C1 |
H7 |
108.775 |
|
H6 |
C1 |
H7 |
108.976 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.