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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 HOCO (Hydrocarboxyl radical)
1A' CS trans
1910171554
InChI=1S/CHO2/c2-1-3/h(H,2,3) INChIKey=ORTFAQDWJHRMNX-UHFFFAOYSA-N
MP2=FULL/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4142 |
0.0000 |
|
0.1371 |
0.3908 |
0.0000 |
O2 |
-0.9547 |
-0.5407 |
0.0000 |
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-1.0799 |
-0.1941 |
0.0000 |
O3 |
1.1810 |
0.2415 |
0.0000 |
|
1.1944 |
-0.1631 |
0.0000 |
H4 |
-1.8105 |
-0.0915 |
0.0000 |
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-1.7387 |
0.5132 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
C1 |
|
1.3503 |
1.1936 |
1.8798 |
O2 |
1.3503 |
| 2.2744 |
0.9666 |
O3 |
1.1936 |
2.2744 |
| 3.0100 |
H4 |
1.8798 |
0.9666 |
3.0100 |
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Maximum atom distance is 3.0100Å
between atoms O3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
O3 |
126.675 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
107.295 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.