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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
AM1
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
-1.4399 |
-0.7271 |
0.0000 |
| N2 |
0.0000 |
-0.6863 |
0.0000 |
| N3 |
0.6316 |
0.3972 |
0.0000 |
| N4 |
1.3848 |
1.2472 |
0.0000 |
| H5 |
-1.6726 |
-1.8260 |
0.0000 |
| H6 |
-1.9015 |
-0.2590 |
0.9111 |
| H7 |
-1.9015 |
-0.2590 |
-0.9111 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4405 |
2.3569 |
3.4463 |
1.1233 |
1.1236 |
1.1236 |
| N2 |
1.4405 |
|
1.2542 |
2.3783 |
2.0240 |
2.1514 |
2.1514 |
| N3 |
2.3569 |
1.2542 |
|
1.1357 |
3.2019 |
2.7708 |
2.7708 |
| N4 |
3.4463 |
2.3783 |
1.1357 |
| 4.3351 |
3.7281 |
3.7281 |
| H5 |
1.1233 |
2.0240 |
3.2019 |
4.3351 |
| 1.8271 |
1.8271 |
| H6 |
1.1236 |
2.1514 |
2.7708 |
3.7281 |
1.8271 |
| 1.8222 |
| H7 |
1.1236 |
2.1514 |
2.7708 |
3.7281 |
1.8271 |
1.8222 |
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Maximum atom distance is 4.3351Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
121.859 |
|
N2 |
N3 |
N4 |
168.695 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
103.579 |
|
N2 |
C1 |
H6 |
113.512 |
|
N2 |
C1 |
H7 |
113.512 |
|
H5 |
C1 |
H6 |
108.810 |
|
H5 |
C1 |
H7 |
108.810 |
|
H6 |
C1 |
H7 |
108.373 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.