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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
mPW1PW91/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4079 |
0.0000 |
|
0.1368 |
0.3843 |
0.0000 |
| O2 |
-0.9411 |
-0.5377 |
0.0000 |
|
-1.0669 |
-0.1909 |
0.0000 |
| O3 |
1.1661 |
0.2449 |
0.0000 |
|
1.1807 |
-0.1603 |
0.0000 |
| H4 |
-1.8003 |
-0.1054 |
0.0000 |
|
-1.7314 |
0.5045 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
| C1 |
|
1.3341 |
1.1774 |
1.8721 |
| O2 |
1.3341 |
| 2.2478 |
0.9619 |
| O3 |
1.1774 |
2.2478 |
| 2.9871 |
| H4 |
1.8721 |
0.9619 |
2.9871 |
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Maximum atom distance is 2.9871Å
between atoms O3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
126.906 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H4 |
108.155 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.