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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
CISD/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0602 |
-1.5391 |
0.0000 |
|
-1.5326 |
0.1538 |
0.0000 |
N2 |
0.7053 |
-0.2884 |
0.0000 |
|
-0.1878 |
0.7385 |
0.0000 |
N3 |
0.0000 |
0.7172 |
0.0000 |
|
0.7103 |
-0.0994 |
0.0000 |
N4 |
-0.5529 |
1.6906 |
0.0000 |
|
1.5976 |
-0.7819 |
0.0000 |
H5 |
0.6643 |
-2.3437 |
0.0000 |
|
-2.2290 |
0.9828 |
0.0000 |
H6 |
-0.6852 |
-1.6287 |
0.8883 |
|
-1.7080 |
-0.4527 |
0.8883 |
H7 |
-0.6852 |
-1.6287 |
-0.8883 |
|
-1.7080 |
-0.4527 |
-0.8883 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
N4 |
H5 |
H6 |
H7 |
C1 |
|
1.4664 |
2.2571 |
3.2670 |
1.0827 |
1.0899 |
1.0899 |
N2 |
1.4664 |
|
1.2283 |
2.3451 |
2.0557 |
2.1258 |
2.1258 |
N3 |
2.2571 |
1.2283 |
|
1.1194 |
3.1322 |
2.6004 |
2.6004 |
N4 |
3.2670 |
2.3451 |
1.1194 |
| 4.2139 |
3.4387 |
3.4387 |
H5 |
1.0827 |
2.0557 |
3.1322 |
4.2139 |
| 1.7667 |
1.7667 |
H6 |
1.0899 |
2.1258 |
2.6004 |
3.4387 |
1.7667 |
| 1.7767 |
H7 |
1.0899 |
2.1258 |
2.6004 |
3.4387 |
1.7667 |
1.7767 |
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Maximum atom distance is 4.2139Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
N3 |
113.483 |
|
N2 |
N3 |
N4 |
174.552 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H5 |
106.533 |
|
N2 |
C1 |
H6 |
111.688 |
N2 |
C1 |
H7 |
111.688 |
|
H5 |
C1 |
H6 |
108.817 |
H5 |
C1 |
H7 |
108.817 |
|
H6 |
C1 |
H7 |
109.193 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.