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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
MP4/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6900 |
0.0294 |
-0.0818 |
|
0.6847 |
0.0690 |
-0.1000 |
| O2 |
0.6751 |
-0.1259 |
0.0303 |
|
-0.6663 |
-0.1631 |
0.0453 |
| H3 |
-1.2258 |
-0.8925 |
0.1182 |
|
1.2747 |
-0.8275 |
0.0585 |
| H4 |
-1.1272 |
0.9797 |
0.2254 |
|
1.0792 |
1.0329 |
0.2223 |
| H5 |
1.0917 |
0.7435 |
-0.0947 |
|
-1.1322 |
0.6854 |
-0.0431 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3784 |
1.0849 |
1.0902 |
1.9194 |
| O2 |
1.3784 |
| 2.0516 |
2.1233 |
0.9720 |
| H3 |
1.0849 |
2.0516 |
| 1.8778 |
2.8447 |
| H4 |
1.0902 |
2.1233 |
1.8778 |
| 2.2542 |
| H5 |
1.9194 |
0.9720 |
2.8447 |
2.2542 |
|
Maximum atom distance is 2.8447Å
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 |
108.253 |
|
O2 |
C1 |
H3 |
112.238 |
|
O2 |
C1 |
H4 |
118.190 |
|
H3 |
C1 |
H4 |
119.383 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.