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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
PBEPBE/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0778 |
-1.5790 |
0.0000 |
|
-1.5488 |
-0.3174 |
0.0000 |
N2 |
0.6678 |
-0.3100 |
0.0000 |
|
-0.4082 |
0.6128 |
0.0000 |
N3 |
0.0000 |
0.7241 |
0.0000 |
|
0.7157 |
0.1103 |
0.0000 |
N4 |
-0.4942 |
1.7588 |
0.0000 |
|
1.8135 |
-0.2205 |
0.0000 |
H5 |
0.6665 |
-2.3807 |
0.0000 |
|
-2.4544 |
0.2959 |
0.0000 |
H6 |
-0.7075 |
-1.6774 |
0.8976 |
|
-1.5500 |
-0.9548 |
0.8976 |
H7 |
-0.7075 |
-1.6774 |
-0.8976 |
|
-1.5500 |
-0.9548 |
-0.8976 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
N4 |
H5 |
H6 |
H7 |
C1 |
|
1.4718 |
2.3045 |
3.3637 |
1.0938 |
1.1009 |
1.1009 |
N2 |
1.4718 |
|
1.2310 |
2.3728 |
2.0707 |
2.1370 |
2.1370 |
N3 |
2.3045 |
1.2310 |
|
1.1466 |
3.1755 |
2.6596 |
2.6596 |
N4 |
3.3637 |
2.3728 |
1.1466 |
| 4.2991 |
3.5579 |
3.5579 |
H5 |
1.0938 |
2.0707 |
3.1755 |
4.2991 |
| 1.7855 |
1.7855 |
H6 |
1.1009 |
2.1370 |
2.6596 |
3.5579 |
1.7855 |
| 1.7952 |
H7 |
1.1009 |
2.1370 |
2.6596 |
3.5579 |
1.7855 |
1.7952 |
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Maximum atom distance is 4.2991Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
N3 |
116.713 |
|
N2 |
N3 |
N4 |
172.680 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H5 |
106.694 |
|
N2 |
C1 |
H6 |
111.519 |
N2 |
C1 |
H7 |
111.519 |
|
H5 |
C1 |
H6 |
108.888 |
H5 |
C1 |
H7 |
108.888 |
|
H6 |
C1 |
H7 |
109.242 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.