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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 HCO (Formyl radical)
2A' CS
1910171554
InChI=1S/CHO/c1-2/h1H INChIKey=CFHIDWOYWUOIHU-UHFFFAOYSA-N
B3LYP/6-31G
Point group is Cs
Atom |
Internal |
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Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0606 |
0.5990 |
0.0000 |
|
0.6021 |
-0.0059 |
0.0000 |
H2 |
-0.8482 |
1.2511 |
0.0000 |
|
1.1499 |
-0.9810 |
0.0000 |
O3 |
0.0606 |
-0.6057 |
0.0000 |
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-0.5953 |
0.1270 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
O3 |
C1 |
|
1.1185 |
1.2047 |
H2 |
1.1185 |
| 2.0672 |
O3 |
1.2047 |
2.0672 |
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Maximum atom distance is 2.0672Å
between atoms H2 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
O3 |
125.659 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.