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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
B3LYPultrafine/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6837 |
0.0278 |
-0.0712 |
|
-0.6792 |
0.0667 |
-0.0868 |
| O2 |
-0.6719 |
-0.1260 |
0.0239 |
|
0.6633 |
-0.1630 |
0.0368 |
| H3 |
1.2327 |
-0.8976 |
0.1138 |
|
-1.2818 |
-0.8313 |
0.0632 |
| H4 |
1.1293 |
0.9954 |
0.1864 |
|
-1.0782 |
1.0512 |
0.1830 |
| H5 |
-1.0889 |
0.7432 |
-0.0639 |
|
1.1287 |
0.6839 |
-0.0204 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3676 |
1.0918 |
1.0960 |
1.9115 |
| O2 |
1.3676 |
| 2.0569 |
2.1280 |
0.9680 |
| H3 |
1.0918 |
2.0569 |
| 1.8972 |
2.8484 |
| H4 |
1.0960 |
2.1280 |
1.8972 |
| 2.2464 |
| H5 |
1.9115 |
0.9680 |
2.8484 |
2.2464 |
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Maximum atom distance is 2.8484Å
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 |
108.641 |
|
O2 |
C1 |
H3 |
113.035 |
|
O2 |
C1 |
H4 |
119.075 |
|
H3 |
C1 |
H4 |
120.268 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.