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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 LiO2 (Lithium dioxide)
1A1 C2V
1910171554
InChI=1S/Li.2O INChIKey=
BLYP/6-31G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Li1 |
0.0000 |
0.0000 |
1.3888 |
|
1.3888 |
0.0000 |
0.0000 |
O2 |
0.0000 |
0.6921 |
-0.2604 |
|
-0.2604 |
0.6921 |
0.0000 |
O3 |
0.0000 |
-0.6921 |
-0.2604 |
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-0.2604 |
-0.6921 |
0.0000 |
Atom - Atom Distances (Å)
|
Li1 |
O2 |
O3 |
Li1 |
| 1.7885 |
1.7885 |
O2 |
1.7885 |
|
1.3842 |
O3 |
1.7885 |
1.3842 |
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Maximum atom distance is 1.7885Å
between atoms Li1 and O2.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Li1 |
O2 |
O3 |
67.234 |
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Li1 |
O3 |
O2 |
67.234 |
O2 |
Li1 |
O3 |
45.532 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.