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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for HCO (Formyl radical)
2A' CS
1910171554
InChI=1S/CHO/c1-2/h1H INChIKey=CFHIDWOYWUOIHU-UHFFFAOYSA-N
wB97X-D/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0622 |
0.5837 |
0.0000 |
|
0.5730 |
0.1277 |
0.0000 |
| H2 |
-0.8703 |
1.2140 |
0.0000 |
|
1.3046 |
-0.7275 |
0.0000 |
| O3 |
0.0622 |
-0.5896 |
0.0000 |
|
-0.5928 |
-0.0049 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
O3 |
| C1 |
|
1.1255 |
1.1733 |
| H2 |
1.1255 |
| 2.0303 |
| O3 |
1.1733 |
2.0303 |
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Maximum atom distance is 2.0303Å
between atoms H2 and O3.
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 |
|
H2 |
C1 |
O3 |
124.057 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.