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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
MP3/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6839 |
0.0297 |
-0.0796 |
|
-0.6865 |
-0.0056 |
-0.0593 |
| O2 |
0.6700 |
-0.1235 |
0.0329 |
|
0.6762 |
-0.0884 |
0.0119 |
| H3 |
-1.2242 |
-0.8851 |
0.1018 |
|
-1.1726 |
-0.9493 |
0.1272 |
| H4 |
-1.1255 |
0.9702 |
0.2259 |
|
-1.1675 |
0.9074 |
0.2699 |
| H5 |
1.0926 |
0.7248 |
-0.1137 |
|
1.0494 |
0.7823 |
-0.1371 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3671 |
1.0778 |
1.0831 |
1.9080 |
| O2 |
1.3671 |
| 2.0428 |
2.1112 |
0.9589 |
| H3 |
1.0778 |
2.0428 |
| 1.8621 |
2.8294 |
| H4 |
1.0831 |
2.1112 |
1.8621 |
| 2.2574 |
| H5 |
1.9080 |
0.9589 |
2.8294 |
2.2574 |
|
Maximum atom distance is 2.8294Å
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 |
108.952 |
|
O2 |
C1 |
H3 |
112.801 |
|
O2 |
C1 |
H4 |
118.545 |
|
H3 |
C1 |
H4 |
119.028 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.