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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
LSDA/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6777 |
0.0287 |
-0.0525 |
|
0.6735 |
0.0678 |
-0.0681 |
| O2 |
0.6648 |
-0.1275 |
0.0202 |
|
-0.6560 |
-0.1649 |
0.0332 |
| H3 |
-1.2385 |
-0.8978 |
0.0747 |
|
1.2878 |
-0.8285 |
0.0235 |
| H4 |
-1.1229 |
1.0095 |
0.1414 |
|
1.0684 |
1.0674 |
0.1382 |
| H5 |
1.1093 |
0.7358 |
-0.0626 |
|
-1.1496 |
0.6738 |
-0.0184 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3535 |
1.0904 |
1.0944 |
1.9219 |
| O2 |
1.3535 |
| 2.0540 |
2.1221 |
0.9745 |
| H3 |
1.0904 |
2.0540 |
| 1.9119 |
2.8635 |
| H4 |
1.0944 |
2.1221 |
1.9119 |
| 2.2582 |
| H5 |
1.9219 |
0.9745 |
2.8635 |
2.2582 |
|
Maximum atom distance is 2.8635Å
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 |
110.222 |
|
O2 |
C1 |
H3 |
113.942 |
|
O2 |
C1 |
H4 |
119.827 |
|
H3 |
C1 |
H4 |
122.113 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.