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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
QCISD/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 |
-0.5432 |
|
0.0000 |
0.5431 |
0.0000 |
O2 |
0.0000 |
0.0000 |
0.8312 |
|
0.0000 |
-0.8312 |
-0.0000 |
H3 |
0.0000 |
0.9470 |
-0.9491 |
|
0.9470 |
0.9491 |
0.0000 |
H4 |
0.8201 |
-0.4735 |
-0.9491 |
|
-0.4735 |
0.9491 |
-0.8201 |
H5 |
-0.8201 |
-0.4735 |
-0.9491 |
|
-0.4735 |
0.9491 |
0.8201 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
H3 |
H4 |
H5 |
N1 |
|
1.3743 |
1.0303 |
1.0303 |
1.0303 |
O2 |
1.3743 |
| 2.0164 |
2.0164 |
2.0164 |
H3 |
1.0303 |
2.0164 |
| 1.6403 |
1.6403 |
H4 |
1.0303 |
2.0164 |
1.6403 |
| 1.6403 |
H5 |
1.0303 |
2.0164 |
1.6403 |
1.6403 |
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Maximum atom distance is 2.0164Å
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 |
113.201 |
|
O2 |
N1 |
H4 |
113.201 |
O2 |
N1 |
H5 |
113.201 |
|
H3 |
N1 |
H4 |
105.497 |
H3 |
N1 |
H5 |
105.497 |
|
H4 |
N1 |
H5 |
105.497 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.