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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
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0827 |
-1.5772 |
0.0000 |
|
-1.5457 |
-0.3242 |
0.0000 |
| N2 |
0.6780 |
-0.3152 |
0.0000 |
|
-0.4157 |
0.6215 |
0.0000 |
| N3 |
0.0000 |
0.7211 |
0.0000 |
|
0.7125 |
0.1109 |
0.0000 |
| N4 |
-0.4979 |
1.7624 |
0.0000 |
|
1.8179 |
-0.2209 |
0.0000 |
| H5 |
0.6542 |
-2.3778 |
0.0000 |
|
-2.4501 |
0.2807 |
0.0000 |
| H6 |
-0.7096 |
-1.6685 |
0.8925 |
|
-1.5395 |
-0.9577 |
0.8925 |
| H7 |
-0.7096 |
-1.6685 |
-0.8925 |
|
-1.5395 |
-0.9577 |
-0.8925 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4735 |
2.2998 |
3.3652 |
1.0881 |
1.0945 |
1.0945 |
| N2 |
1.4735 |
|
1.2384 |
2.3873 |
2.0628 |
2.1338 |
2.1338 |
| N3 |
2.2998 |
1.2384 |
|
1.1541 |
3.1673 |
2.6476 |
2.6476 |
| N4 |
3.3652 |
2.3873 |
1.1541 |
| 4.2975 |
3.5513 |
3.5513 |
| H5 |
1.0881 |
2.0628 |
3.1673 |
4.2975 |
| 1.7775 |
1.7775 |
| H6 |
1.0945 |
2.1338 |
2.6476 |
3.5513 |
1.7775 |
| 1.7849 |
| H7 |
1.0945 |
2.1338 |
2.6476 |
3.5513 |
1.7775 |
1.7849 |
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Maximum atom distance is 4.2975Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
115.724 |
|
N2 |
N3 |
N4 |
172.361 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
106.297 |
|
N2 |
C1 |
H6 |
111.540 |
|
N2 |
C1 |
H7 |
111.540 |
|
H5 |
C1 |
H6 |
109.057 |
|
H5 |
C1 |
H7 |
109.057 |
|
H6 |
C1 |
H7 |
109.260 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.