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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
mPW1PW91/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6800 |
0.0276 |
-0.0662 |
|
-0.6819 |
-0.0077 |
-0.0495 |
| O2 |
0.6678 |
-0.1247 |
0.0244 |
|
0.6738 |
-0.0895 |
0.0071 |
| H3 |
-1.2282 |
-0.8883 |
0.0979 |
|
-1.1772 |
-0.9524 |
0.1194 |
| H4 |
-1.1198 |
0.9882 |
0.1784 |
|
-1.1654 |
0.9265 |
0.2144 |
| H5 |
1.0856 |
0.7316 |
-0.0739 |
|
1.0436 |
0.7883 |
-0.0934 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3594 |
1.0800 |
1.0845 |
1.9007 |
| O2 |
1.3594 |
| 2.0453 |
2.1114 |
0.9578 |
| H3 |
1.0800 |
2.0453 |
| 1.8813 |
2.8297 |
| H4 |
1.0845 |
2.1114 |
1.8813 |
| 2.2346 |
| H5 |
1.9007 |
0.9578 |
2.8297 |
2.2346 |
|
Maximum atom distance is 2.8297Å
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 |
108.994 |
|
O2 |
C1 |
H3 |
113.463 |
|
O2 |
C1 |
H4 |
119.100 |
|
H3 |
C1 |
H4 |
120.733 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.