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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
CID/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6856 |
0.0297 |
-0.0801 |
|
-0.6810 |
0.0685 |
-0.0942 |
| O2 |
-0.6703 |
-0.1249 |
0.0311 |
|
0.6617 |
-0.1617 |
0.0429 |
| H3 |
1.2248 |
-0.8863 |
0.1107 |
|
-1.2729 |
-0.8204 |
0.0657 |
| H4 |
1.1201 |
0.9765 |
0.2227 |
|
-1.0706 |
1.0313 |
0.2189 |
| H5 |
-1.0959 |
0.7301 |
-0.1014 |
|
1.1357 |
0.6714 |
-0.0624 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3692 |
1.0799 |
1.0848 |
1.9144 |
| O2 |
1.3692 |
| 2.0439 |
2.1107 |
0.9642 |
| H3 |
1.0799 |
2.0439 |
| 1.8691 |
2.8361 |
| H4 |
1.0848 |
2.1107 |
1.8691 |
| 2.2531 |
| H5 |
1.9144 |
0.9642 |
2.8361 |
2.2531 |
|
Maximum atom distance is 2.8361Å
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 |
109.019 |
|
O2 |
C1 |
H3 |
112.601 |
|
O2 |
C1 |
H4 |
118.197 |
|
H3 |
C1 |
H4 |
119.406 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.