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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
HF/6-311+G(3df,2p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6779 |
0.0289 |
-0.0750 |
|
0.6803 |
-0.0036 |
-0.0559 |
| O2 |
0.6617 |
-0.1219 |
0.0281 |
|
-0.6675 |
-0.0888 |
0.0067 |
| H3 |
-1.2258 |
-0.8727 |
0.1102 |
|
1.1768 |
-0.9368 |
0.1170 |
| H4 |
-1.1034 |
0.9765 |
0.2021 |
|
1.1448 |
0.9129 |
0.2606 |
| H5 |
1.1033 |
0.6983 |
-0.0871 |
|
-1.0639 |
0.7559 |
-0.0958 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3520 |
1.0711 |
1.0751 |
1.9029 |
| O2 |
1.3520 |
| 2.0329 |
2.0862 |
0.9387 |
| H3 |
1.0711 |
2.0329 |
| 1.8555 |
2.8163 |
| H4 |
1.0751 |
2.0862 |
1.8555 |
| 2.2428 |
| H5 |
1.9029 |
0.9387 |
2.8163 |
2.2428 |
|
Maximum atom distance is 2.8163Å
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 |
111.059 |
|
O2 |
C1 |
H3 |
113.563 |
|
O2 |
C1 |
H4 |
118.083 |
|
H3 |
C1 |
H4 |
119.663 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.