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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
MP2/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1933 |
-1.6619 |
0.0000 |
|
-1.6704 |
0.0946 |
0.0000 |
| N2 |
0.6528 |
-0.3880 |
0.0000 |
|
-0.2703 |
0.7097 |
0.0000 |
| N3 |
0.0000 |
0.7529 |
0.0000 |
|
0.7417 |
-0.1291 |
0.0000 |
| N4 |
-0.3303 |
1.9063 |
0.0000 |
|
1.8214 |
-0.6524 |
0.0000 |
| H5 |
0.5452 |
-2.4711 |
0.0000 |
|
-2.3410 |
0.9609 |
0.0000 |
| H6 |
-0.8213 |
-1.7279 |
0.9040 |
|
-1.8432 |
-0.5128 |
0.9040 |
| H7 |
-0.8213 |
-1.7279 |
-0.9040 |
|
-1.8432 |
-0.5128 |
-0.9040 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5293 |
2.4225 |
3.5709 |
1.0955 |
1.1027 |
1.1027 |
| N2 |
1.5293 |
|
1.3145 |
2.4961 |
2.0858 |
2.1876 |
2.1876 |
| N3 |
2.4225 |
1.3145 |
|
1.1998 |
3.2698 |
2.7652 |
2.7652 |
| N4 |
3.5709 |
2.4961 |
1.1998 |
| 4.4641 |
3.7770 |
3.7770 |
| H5 |
1.0955 |
2.0858 |
3.2698 |
4.4641 |
| 1.7992 |
1.7992 |
| H6 |
1.1027 |
2.1876 |
2.7652 |
3.7770 |
1.7992 |
| 1.8080 |
| H7 |
1.1027 |
2.1876 |
2.7652 |
3.7770 |
1.7992 |
1.8080 |
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Maximum atom distance is 4.4641Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
116.630 |
|
N2 |
N3 |
N4 |
166.204 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
104.021 |
|
N2 |
C1 |
H6 |
111.405 |
|
N2 |
C1 |
H7 |
111.405 |
|
H5 |
C1 |
H6 |
109.860 |
|
H5 |
C1 |
H7 |
109.860 |
|
H6 |
C1 |
H7 |
110.129 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.