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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
QCISD(TQ)/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-0.0108 |
0.7154 |
0.0000 |
|
0.7096 |
0.0000 |
-0.0921 |
O2 |
-0.0108 |
-0.7446 |
0.0000 |
|
-0.7410 |
0.0000 |
0.0740 |
H3 |
-0.9557 |
-0.9443 |
0.0000 |
|
-1.0469 |
0.0000 |
-0.8421 |
H4 |
0.5585 |
0.9466 |
0.8135 |
|
1.0040 |
0.8135 |
0.4472 |
H5 |
0.5585 |
0.9466 |
-0.8135 |
|
1.0040 |
-0.8135 |
0.4472 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
H3 |
H4 |
H5 |
N1 |
|
1.4600 |
1.9099 |
1.0195 |
1.0195 |
O2 |
1.4600 |
|
0.9658 |
1.9612 |
1.9612 |
H3 |
1.9099 |
0.9658 |
| 2.5554 |
2.5554 |
H4 |
1.0195 |
1.9612 |
2.5554 |
| 1.6270 |
H5 |
1.0195 |
1.9612 |
2.5554 |
1.6270 |
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Maximum atom distance is 2.5554Å
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 |
101.931 |
|
O2 |
N1 |
H4 |
103.107 |
O2 |
N1 |
H5 |
103.107 |
|
H4 |
N1 |
H5 |
105.872 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.