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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 NH3O (Ammonia Oxide)
1A1 C3V
1910171554
InChI=1S/H3NO/c1-2/h1H3 INChIKey=GSWAOPJLTADLTN-UHFFFAOYSA-N
BLYP/STO-3G
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.0000 |
-0.5145 |
|
-0.5145 |
0.0000 |
0.0000 |
O2 |
0.0000 |
0.0000 |
0.8499 |
|
0.8499 |
0.0000 |
0.0000 |
H3 |
0.0000 |
1.0066 |
-1.0660 |
|
-1.0660 |
1.0066 |
0.0000 |
H4 |
0.8717 |
-0.5033 |
-1.0660 |
|
-1.0660 |
-0.5033 |
0.8717 |
H5 |
-0.8717 |
-0.5033 |
-1.0660 |
|
-1.0660 |
-0.5033 |
-0.8717 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
H3 |
H4 |
H5 |
N1 |
|
1.3644 |
1.1478 |
1.1478 |
1.1478 |
O2 |
1.3644 |
| 2.1642 |
2.1642 |
2.1642 |
H3 |
1.1478 |
2.1642 |
| 1.7435 |
1.7435 |
H4 |
1.1478 |
2.1642 |
1.7435 |
| 1.7435 |
H5 |
1.1478 |
2.1642 |
1.7435 |
1.7435 |
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Maximum atom distance is 2.1642Å
between atoms O2 and H4.
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 |
118.716 |
|
O2 |
N1 |
H4 |
118.716 |
O2 |
N1 |
H5 |
118.716 |
|
H3 |
N1 |
H4 |
98.843 |
H3 |
N1 |
H5 |
98.843 |
|
H4 |
N1 |
H5 |
98.843 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.