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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
CCSD=FULL/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0592 |
-1.5394 |
0.0000 |
|
-1.5259 |
0.2117 |
0.0000 |
| N2 |
0.7046 |
-0.2893 |
0.0000 |
|
-0.1613 |
0.7444 |
0.0000 |
| N3 |
0.0000 |
0.7146 |
0.0000 |
|
0.7035 |
-0.1253 |
0.0000 |
| N4 |
-0.5534 |
1.6937 |
0.0000 |
|
1.5704 |
-0.8419 |
0.0000 |
| H5 |
0.6626 |
-2.3467 |
0.0000 |
|
-2.1941 |
1.0639 |
0.0000 |
| H6 |
-0.6829 |
-1.6250 |
0.8890 |
|
-1.7196 |
-0.3873 |
0.8890 |
| H7 |
-0.6829 |
-1.6250 |
-0.8890 |
|
-1.7196 |
-0.3873 |
-0.8890 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4649 |
2.2548 |
3.2707 |
1.0829 |
1.0894 |
1.0894 |
| N2 |
1.4649 |
|
1.2265 |
2.3484 |
2.0578 |
2.1213 |
2.1213 |
| N3 |
2.2548 |
1.2265 |
|
1.1247 |
3.1322 |
2.5944 |
2.5944 |
| N4 |
3.2707 |
2.3484 |
1.1247 |
| 4.2194 |
3.4382 |
3.4382 |
| H5 |
1.0829 |
2.0578 |
3.1322 |
4.2194 |
| 1.7668 |
1.7668 |
| H6 |
1.0894 |
2.1213 |
2.5944 |
3.4382 |
1.7668 |
| 1.7781 |
| H7 |
1.0894 |
2.1213 |
2.5944 |
3.4382 |
1.7668 |
1.7781 |
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Maximum atom distance is 4.2194Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
113.512 |
|
N2 |
N3 |
N4 |
174.413 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
106.776 |
|
N2 |
C1 |
H6 |
111.445 |
|
N2 |
C1 |
H7 |
111.445 |
|
H5 |
C1 |
H6 |
108.845 |
|
H5 |
C1 |
H7 |
108.845 |
|
H6 |
C1 |
H7 |
109.390 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.