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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
B3LYP/aug-cc-pVQZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6838 |
0.0275 |
-0.0563 |
|
-0.6799 |
0.0658 |
-0.0698 |
| O2 |
-0.6690 |
-0.1257 |
0.0189 |
|
0.6607 |
-0.1623 |
0.0302 |
| H3 |
1.2362 |
-0.8847 |
0.0911 |
|
-1.2840 |
-0.8176 |
0.0483 |
| H4 |
1.1158 |
0.9963 |
0.1465 |
|
-1.0632 |
1.0527 |
0.1431 |
| H5 |
-1.1026 |
0.7286 |
-0.0508 |
|
1.1412 |
0.6683 |
-0.0138 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3635 |
1.0766 |
1.0800 |
1.9191 |
| O2 |
1.3635 |
| 2.0522 |
2.1120 |
0.9606 |
| H3 |
1.0766 |
2.0522 |
| 1.8857 |
2.8449 |
| H4 |
1.0800 |
2.1120 |
1.8857 |
| 2.2432 |
| H5 |
1.9191 |
0.9606 |
2.8449 |
2.2432 |
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Maximum atom distance is 2.8449Å
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 |
110.116 |
|
O2 |
C1 |
H3 |
113.977 |
|
O2 |
C1 |
H4 |
119.161 |
|
H3 |
C1 |
H4 |
121.946 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.