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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
B1B95/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.4733 |
-0.6513 |
0.0000 |
|
-1.5830 |
0.2984 |
0.0000 |
N2 |
0.0000 |
-0.7151 |
0.0000 |
|
-0.4053 |
-0.5892 |
0.0000 |
N3 |
0.6455 |
0.3447 |
0.0000 |
|
0.7272 |
-0.0818 |
0.0000 |
N4 |
1.4082 |
1.2112 |
0.0000 |
|
1.8466 |
0.1998 |
0.0000 |
H5 |
-1.8181 |
-1.6807 |
0.0000 |
|
-2.4504 |
-0.3544 |
0.0000 |
H6 |
-1.8589 |
-0.1483 |
0.8910 |
|
-1.6156 |
0.9313 |
0.8910 |
H7 |
-1.8589 |
-0.1483 |
-0.8910 |
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-1.6156 |
0.9313 |
-0.8910 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
N4 |
H5 |
H6 |
H7 |
C1 |
|
1.4747 |
2.3412 |
3.4310 |
1.0856 |
1.0934 |
1.0934 |
N2 |
1.4747 |
|
1.2409 |
2.3861 |
2.0586 |
2.1380 |
2.1380 |
N3 |
2.3412 |
1.2409 |
|
1.1544 |
3.1892 |
2.7035 |
2.7035 |
N4 |
3.4310 |
2.3861 |
1.1544 |
| 4.3326 |
3.6491 |
3.6491 |
H5 |
1.0856 |
2.0586 |
3.1892 |
4.3326 |
| 1.7731 |
1.7731 |
H6 |
1.0934 |
2.1380 |
2.7035 |
3.6491 |
1.7731 |
| 1.7820 |
H7 |
1.0934 |
2.1380 |
2.7035 |
3.6491 |
1.7731 |
1.7820 |
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Maximum atom distance is 4.3326Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
N3 |
118.863 |
|
N2 |
N3 |
N4 |
169.989 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H5 |
106.033 |
|
N2 |
C1 |
H6 |
111.855 |
N2 |
C1 |
H7 |
111.855 |
|
H5 |
C1 |
H6 |
108.917 |
H5 |
C1 |
H7 |
108.917 |
|
H6 |
C1 |
H7 |
109.151 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.