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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
B97D3/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6914 |
0.0287 |
-0.0718 |
|
0.6866 |
0.0677 |
-0.0896 |
| O2 |
0.6756 |
-0.1258 |
0.0261 |
|
-0.6670 |
-0.1625 |
0.0408 |
| H3 |
-1.2328 |
-0.8962 |
0.1069 |
|
1.2811 |
-0.8314 |
0.0480 |
| H4 |
-1.1269 |
0.9933 |
0.1946 |
|
1.0778 |
1.0468 |
0.1922 |
| H5 |
1.1035 |
0.7371 |
-0.0798 |
|
-1.1428 |
0.6787 |
-0.0289 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3792 |
1.0866 |
1.0914 |
1.9297 |
| O2 |
1.3792 |
| 2.0596 |
2.1283 |
0.9690 |
| H3 |
1.0866 |
2.0596 |
| 1.8946 |
2.8568 |
| H4 |
1.0914 |
2.1283 |
1.8946 |
| 2.2618 |
| H5 |
1.9297 |
0.9690 |
2.8568 |
2.2618 |
|
Maximum atom distance is 2.8568Å
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 |
110.104 |
|
O2 |
C1 |
H3 |
113.198 |
|
O2 |
C1 |
H4 |
118.774 |
|
H3 |
C1 |
H4 |
119.720 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.