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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
B2PLYP/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6867 |
0.0293 |
-0.0799 |
|
-0.6893 |
-0.0064 |
-0.0596 |
| O2 |
0.6717 |
-0.1255 |
0.0293 |
|
0.6779 |
-0.0899 |
0.0084 |
| H3 |
-1.2235 |
-0.8883 |
0.1167 |
|
-1.1709 |
-0.9532 |
0.1420 |
| H4 |
-1.1223 |
0.9786 |
0.2185 |
|
-1.1654 |
0.9154 |
0.2622 |
| H5 |
1.0925 |
0.7381 |
-0.0904 |
|
1.0488 |
0.7959 |
-0.1136 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3715 |
1.0812 |
1.0863 |
1.9151 |
| O2 |
1.3715 |
| 2.0448 |
2.1149 |
0.9681 |
| H3 |
1.0812 |
2.0448 |
| 1.8724 |
2.8376 |
| H4 |
1.0863 |
2.1149 |
1.8724 |
| 2.2491 |
| H5 |
1.9151 |
0.9681 |
2.8376 |
2.2491 |
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Maximum atom distance is 2.8376Å
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 |
108.662 |
|
O2 |
C1 |
H3 |
112.428 |
|
O2 |
C1 |
H4 |
118.288 |
|
H3 |
C1 |
H4 |
119.513 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.