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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for NH3O (Ammonia Oxide)
1A1 C3V
1910171554
InChI=1S/H3NO/c1-2/h1H3 INChIKey=GSWAOPJLTADLTN-UHFFFAOYSA-N
PBEPBE/6-31G**
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
-0.5103 |
|
-0.5103 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
0.8119 |
|
0.8119 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9582 |
-0.9745 |
|
-0.9745 |
0.4285 |
0.8571 |
| H4 |
0.8298 |
-0.4791 |
-0.9745 |
|
-0.9745 |
0.5280 |
-0.7996 |
| H5 |
-0.8298 |
-0.4791 |
-0.9745 |
|
-0.9745 |
-0.9565 |
-0.0574 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
H3 |
H4 |
H5 |
| N1 |
|
1.3222 |
1.0647 |
1.0647 |
1.0647 |
| O2 |
1.3222 |
| 2.0272 |
2.0272 |
2.0272 |
| H3 |
1.0647 |
2.0272 |
| 1.6597 |
1.6597 |
| H4 |
1.0647 |
2.0272 |
1.6597 |
| 1.6597 |
| H5 |
1.0647 |
2.0272 |
1.6597 |
1.6597 |
|
Maximum atom distance is 2.0272Å
between atoms O2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
H3 |
115.847 |
|
O2 |
N1 |
H4 |
115.847 |
|
O2 |
N1 |
H5 |
115.847 |
|
H3 |
N1 |
H4 |
102.409 |
|
H3 |
N1 |
H5 |
102.409 |
|
H4 |
N1 |
H5 |
102.409 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.