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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
B3LYP/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1190 |
-1.6022 |
0.0000 |
|
-1.5730 |
-0.3269 |
0.0000 |
N2 |
0.6834 |
-0.3282 |
0.0000 |
|
-0.4145 |
0.6348 |
0.0000 |
N3 |
0.0000 |
0.7310 |
0.0000 |
|
0.7247 |
0.0953 |
0.0000 |
N4 |
-0.4556 |
1.7956 |
0.0000 |
|
1.8396 |
-0.2176 |
0.0000 |
H5 |
0.6122 |
-2.4098 |
0.0000 |
|
-2.4691 |
0.2927 |
0.0000 |
H6 |
-0.7463 |
-1.6828 |
0.8946 |
|
-1.5712 |
-0.9593 |
0.8946 |
H7 |
-0.7463 |
-1.6828 |
-0.8946 |
|
-1.5712 |
-0.9593 |
-0.8946 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
N4 |
H5 |
H6 |
H7 |
C1 |
|
1.5057 |
2.3362 |
3.4144 |
1.0895 |
1.0955 |
1.0955 |
N2 |
1.5057 |
|
1.2605 |
2.4099 |
2.0829 |
2.1632 |
2.1632 |
N3 |
2.3362 |
1.2605 |
|
1.1580 |
3.1999 |
2.6802 |
2.6802 |
N4 |
3.4144 |
2.4099 |
1.1580 |
| 4.3388 |
3.6033 |
3.6033 |
H5 |
1.0895 |
2.0829 |
3.1999 |
4.3388 |
| 1.7816 |
1.7816 |
H6 |
1.0955 |
2.1632 |
2.6802 |
3.6033 |
1.7816 |
| 1.7892 |
H7 |
1.0955 |
2.1632 |
2.6802 |
3.6033 |
1.7816 |
1.7892 |
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Maximum atom distance is 4.3388Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
N3 |
114.961 |
|
N2 |
N3 |
N4 |
170.337 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H5 |
105.639 |
|
N2 |
C1 |
H6 |
111.558 |
N2 |
C1 |
H7 |
111.558 |
|
H5 |
C1 |
H6 |
109.248 |
H5 |
C1 |
H7 |
109.248 |
|
H6 |
C1 |
H7 |
109.485 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.