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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
MP3=FULL/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6843 |
0.0301 |
-0.0791 |
|
0.6796 |
0.0689 |
-0.0935 |
| O2 |
0.6702 |
-0.1245 |
0.0332 |
|
-0.6615 |
-0.1615 |
0.0454 |
| H3 |
-1.2275 |
-0.8893 |
0.0991 |
|
1.2757 |
-0.8229 |
0.0531 |
| H4 |
-1.1279 |
0.9763 |
0.2251 |
|
1.0785 |
1.0316 |
0.2206 |
| H5 |
1.0996 |
0.7283 |
-0.1156 |
|
-1.1397 |
0.6695 |
-0.0758 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3679 |
1.0827 |
1.0884 |
1.9159 |
| O2 |
1.3679 |
| 2.0471 |
2.1170 |
0.9663 |
| H3 |
1.0827 |
2.0471 |
| 1.8725 |
2.8422 |
| H4 |
1.0884 |
2.1170 |
1.8725 |
| 2.2670 |
| H5 |
1.9159 |
0.9663 |
2.8422 |
2.2670 |
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Maximum atom distance is 2.8422Å
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 |
109.122 |
|
O2 |
C1 |
H3 |
112.786 |
|
O2 |
C1 |
H4 |
118.619 |
|
H3 |
C1 |
H4 |
119.193 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.