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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 HN3 (hydrogen azide)
1A' CS
1910171554
InChI=1S/HN3/c1-3-2/h1H INChIKey=JUINSXZKUKVTMD-UHFFFAOYSA-N
CISD/Def2TZVPP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-0.0063 |
-1.1213 |
0.0000 |
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-1.1103 |
0.1566 |
0.0000 |
N2 |
0.0000 |
0.1130 |
0.0000 |
|
0.1118 |
-0.0164 |
0.0000 |
N3 |
-0.1291 |
1.2149 |
0.0000 |
|
1.1833 |
-0.3042 |
0.0000 |
H4 |
0.9478 |
-1.4463 |
0.0000 |
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-1.2933 |
1.1478 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
N3 |
H4 |
N1 |
|
1.2343 |
2.3395 |
1.0080 |
N2 |
1.2343 |
|
1.1095 |
1.8248 |
N3 |
2.3395 |
1.1095 |
| 2.8709 |
H4 |
1.0080 |
1.8248 |
2.8709 |
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Maximum atom distance is 2.8709Å
between atoms N3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
N3 |
173.025 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
N2 |
N1 |
H4 |
108.517 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.