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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 NH2OH (hydroxylamine)
1A' CS
1910171554
InChI=1S/H3NO/c1-2/h2H,1H2 INChIKey=AVXURJPOCDRRFD-UHFFFAOYSA-N
B2PLYP=FULL/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-0.0107 |
0.7050 |
0.0000 |
|
0.6991 |
0.0000 |
-0.0917 |
O2 |
-0.0107 |
-0.7373 |
0.0000 |
|
-0.7336 |
0.0000 |
0.0741 |
H3 |
-0.9495 |
-0.9327 |
0.0000 |
|
-1.0357 |
0.0000 |
-0.8359 |
H4 |
0.5551 |
0.9481 |
0.8087 |
|
1.0056 |
0.8087 |
0.4424 |
H5 |
0.5551 |
0.9481 |
-0.8087 |
|
1.0056 |
-0.8087 |
0.4424 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
H3 |
H4 |
H5 |
N1 |
|
1.4423 |
1.8876 |
1.0165 |
1.0165 |
O2 |
1.4423 |
|
0.9589 |
1.9531 |
1.9531 |
H3 |
1.8876 |
0.9589 |
| 2.5407 |
2.5407 |
H4 |
1.0165 |
1.9531 |
2.5407 |
| 1.6173 |
H5 |
1.0165 |
1.9531 |
2.5407 |
1.6173 |
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Maximum atom distance is 2.5407Å
between atoms H3 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 |
N1 |
O2 |
H3 |
101.759 |
|
O2 |
N1 |
H4 |
103.838 |
O2 |
N1 |
H5 |
103.838 |
|
H4 |
N1 |
H5 |
105.416 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.