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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 CH2OH (Hydroxymethyl radical)
2A C1
1910171554
InChI=1S/CH3O/c1-2/h2H,1H2 INChIKey=CBOIHMRHGLHBPB-UHFFFAOYSA-N
CCSD=FULL/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6841 |
0.0275 |
-0.0777 |
|
-0.6790 |
0.0671 |
-0.0966 |
| O2 |
-0.6743 |
-0.1257 |
0.0270 |
|
0.6654 |
-0.1632 |
0.0427 |
| H3 |
1.2348 |
-0.8964 |
0.1201 |
|
-1.2845 |
-0.8303 |
0.0577 |
| H4 |
1.1282 |
0.9903 |
0.2072 |
|
-1.0788 |
1.0445 |
0.2038 |
| H5 |
-1.0731 |
0.7466 |
-0.0771 |
|
1.1137 |
0.6885 |
-0.0239 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3711 |
1.0936 |
1.0979 |
1.8986 |
| O2 |
1.3711 |
| 2.0609 |
2.1276 |
0.9647 |
| H3 |
1.0936 |
2.0609 |
| 1.8917 |
2.8398 |
| H4 |
1.0979 |
2.1276 |
1.8917 |
| 2.2328 |
| H5 |
1.8986 |
0.9647 |
2.8398 |
2.2328 |
|
Maximum atom distance is 2.8398Å
between atoms H3 and H5.
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 |
|
C1 |
O2 |
H5 |
107.474 |
|
O2 |
C1 |
H3 |
113.001 |
|
O2 |
C1 |
H4 |
118.611 |
|
H3 |
C1 |
H4 |
119.361 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.