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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-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6845 |
0.0276 |
-0.0570 |
|
-0.6860 |
-0.0088 |
-0.0429 |
| O2 |
-0.6696 |
-0.1258 |
0.0190 |
|
0.6757 |
-0.0894 |
0.0034 |
| H3 |
1.2367 |
-0.8852 |
0.0926 |
|
-1.1847 |
-0.9529 |
0.1004 |
| H4 |
1.1169 |
0.9965 |
0.1479 |
|
-1.1659 |
0.9313 |
0.1886 |
| H5 |
-1.1033 |
0.7299 |
-0.0505 |
|
1.0608 |
0.7898 |
-0.0585 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3649 |
1.0772 |
1.0806 |
1.9208 |
| O2 |
1.3649 |
| 2.0533 |
2.1137 |
0.9619 |
| H3 |
1.0772 |
2.0533 |
| 1.8863 |
2.8469 |
| H4 |
1.0806 |
2.1137 |
1.8863 |
| 2.2449 |
| H5 |
1.9208 |
0.9619 |
2.8469 |
2.2449 |
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Maximum atom distance is 2.8469Å
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 |
110.079 |
|
O2 |
C1 |
H3 |
113.930 |
|
O2 |
C1 |
H4 |
119.155 |
|
H3 |
C1 |
H4 |
121.892 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.