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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
PBEPBEultrafine/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0770 |
-1.5778 |
0.0000 |
|
-1.5474 |
-0.3178 |
0.0000 |
| N2 |
0.6691 |
-0.3097 |
0.0000 |
|
-0.4086 |
0.6137 |
0.0000 |
| N3 |
0.0000 |
0.7238 |
0.0000 |
|
0.7152 |
0.1109 |
0.0000 |
| N4 |
-0.4960 |
1.7579 |
0.0000 |
|
1.8132 |
-0.2208 |
0.0000 |
| H5 |
0.6663 |
-2.3806 |
0.0000 |
|
-2.4546 |
0.2937 |
0.0000 |
| H6 |
-0.7079 |
-1.6781 |
0.8970 |
|
-1.5499 |
-0.9567 |
0.8970 |
| H7 |
-0.7079 |
-1.6781 |
-0.8970 |
|
-1.5499 |
-0.9567 |
-0.8970 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4713 |
2.3029 |
3.3620 |
1.0940 |
1.1012 |
1.1012 |
| N2 |
1.4713 |
|
1.2312 |
2.3733 |
2.0709 |
2.1385 |
2.1385 |
| N3 |
2.3029 |
1.2312 |
|
1.1470 |
3.1751 |
2.6599 |
2.6599 |
| N4 |
3.3620 |
2.3733 |
1.1470 |
| 4.2987 |
3.5575 |
3.5575 |
| H5 |
1.0940 |
2.0709 |
3.1751 |
4.2987 |
| 1.7851 |
1.7851 |
| H6 |
1.1012 |
2.1385 |
2.6599 |
3.5575 |
1.7851 |
| 1.7939 |
| H7 |
1.1012 |
2.1385 |
2.6599 |
3.5575 |
1.7851 |
1.7939 |
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Maximum atom distance is 4.2987Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
116.613 |
|
N2 |
N3 |
N4 |
172.707 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
106.735 |
|
N2 |
C1 |
H6 |
111.656 |
|
N2 |
C1 |
H7 |
111.656 |
|
H5 |
C1 |
H6 |
108.810 |
|
H5 |
C1 |
H7 |
108.810 |
|
H6 |
C1 |
H7 |
109.078 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.