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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
B3PW91/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6811 |
0.0273 |
-0.0616 |
|
-0.6768 |
0.0661 |
-0.0777 |
| O2 |
-0.6684 |
-0.1255 |
0.0210 |
|
0.6598 |
-0.1625 |
0.0345 |
| H3 |
1.2334 |
-0.8863 |
0.0980 |
|
-1.2819 |
-0.8191 |
0.0466 |
| H4 |
1.1177 |
0.9932 |
0.1612 |
|
-1.0659 |
1.0493 |
0.1570 |
| H5 |
-1.0906 |
0.7331 |
-0.0574 |
|
1.1300 |
0.6732 |
-0.0132 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3607 |
1.0794 |
1.0832 |
1.9071 |
| O2 |
1.3607 |
| 2.0498 |
2.1122 |
0.9600 |
| H3 |
1.0794 |
2.0498 |
| 1.8841 |
2.8368 |
| H4 |
1.0832 |
2.1122 |
1.8841 |
| 2.2343 |
| H5 |
1.9071 |
0.9600 |
2.8368 |
2.2343 |
|
Maximum atom distance is 2.8368Å
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 |
109.317 |
|
O2 |
C1 |
H3 |
113.793 |
|
O2 |
C1 |
H4 |
119.173 |
|
H3 |
C1 |
H4 |
121.207 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.