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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
CCD/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6830 |
0.0277 |
-0.0776 |
|
-0.6780 |
0.0668 |
-0.0955 |
| O2 |
-0.6733 |
-0.1256 |
0.0276 |
|
0.6645 |
-0.1626 |
0.0425 |
| H3 |
1.2352 |
-0.8963 |
0.1175 |
|
-1.2842 |
-0.8308 |
0.0580 |
| H4 |
1.1279 |
0.9905 |
0.2080 |
|
-1.0788 |
1.0443 |
0.2049 |
| H5 |
-1.0749 |
0.7440 |
-0.0808 |
|
1.1151 |
0.6865 |
-0.0301 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3689 |
1.0940 |
1.0984 |
1.8983 |
| O2 |
1.3689 |
| 2.0602 |
2.1265 |
0.9640 |
| H3 |
1.0940 |
2.0602 |
| 1.8920 |
2.8402 |
| H4 |
1.0984 |
2.1265 |
1.8920 |
| 2.2353 |
| H5 |
1.8983 |
0.9640 |
2.8402 |
2.2353 |
|
Maximum atom distance is 2.8402Å
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 |
107.650 |
|
O2 |
C1 |
H3 |
113.067 |
|
O2 |
C1 |
H4 |
118.650 |
|
H3 |
C1 |
H4 |
119.314 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.