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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
LSDA/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.4375 |
-0.6184 |
0.0000 |
|
-0.8271 |
-1.3284 |
0.0000 |
| N2 |
0.0000 |
-0.7153 |
0.0000 |
|
-0.7072 |
0.1073 |
0.0000 |
| N3 |
0.6494 |
0.3102 |
0.0000 |
|
0.4042 |
0.5955 |
0.0000 |
| N4 |
1.3634 |
1.1968 |
0.0000 |
|
1.3878 |
1.1684 |
0.0000 |
| H5 |
-1.8379 |
-1.6374 |
0.0000 |
|
-1.8947 |
-1.5713 |
0.0000 |
| H6 |
-1.8136 |
-0.0972 |
0.8958 |
|
-0.3683 |
-1.7785 |
0.8958 |
| H7 |
-1.8136 |
-0.0972 |
-0.8958 |
|
-0.3683 |
-1.7785 |
-0.8958 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4407 |
2.2841 |
3.3376 |
1.0949 |
1.1025 |
1.1025 |
| N2 |
1.4407 |
|
1.2138 |
2.3484 |
2.0563 |
2.1151 |
2.1151 |
| N3 |
2.2841 |
1.2138 |
|
1.1383 |
3.1591 |
2.6523 |
2.6523 |
| N4 |
3.3376 |
2.3484 |
1.1383 |
| 4.2756 |
3.5454 |
3.5454 |
| H5 |
1.0949 |
2.0563 |
3.1591 |
4.2756 |
| 1.7819 |
1.7819 |
| H6 |
1.1025 |
2.1151 |
2.6523 |
3.5454 |
1.7819 |
| 1.7916 |
| H7 |
1.1025 |
2.1151 |
2.6523 |
3.5454 |
1.7819 |
1.7916 |
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Maximum atom distance is 4.2756Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
118.489 |
|
N2 |
N3 |
N4 |
173.497 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
107.598 |
|
N2 |
C1 |
H6 |
111.850 |
|
N2 |
C1 |
H7 |
111.850 |
|
H5 |
C1 |
H6 |
108.374 |
|
H5 |
C1 |
H7 |
108.374 |
|
H6 |
C1 |
H7 |
108.679 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.