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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
B3LYP/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6943 |
0.0370 |
-0.0943 |
|
-0.6847 |
0.1002 |
-0.1161 |
| O2 |
-0.6724 |
-0.1632 |
0.0368 |
|
0.6546 |
-0.2212 |
0.0517 |
| H3 |
1.2731 |
-0.8753 |
0.0753 |
|
-1.3435 |
-0.7664 |
-0.0114 |
| H4 |
1.1074 |
1.0175 |
0.1819 |
|
-1.0250 |
1.0985 |
0.1938 |
| H5 |
-1.1232 |
0.6887 |
-0.1006 |
|
1.1797 |
0.5946 |
-0.0281 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3875 |
1.0936 |
1.0992 |
1.9308 |
| O2 |
1.3875 |
| 2.0721 |
2.1407 |
0.9735 |
| H3 |
1.0936 |
2.0721 |
| 1.9030 |
2.8669 |
| H4 |
1.0992 |
2.1407 |
1.9030 |
| 2.2724 |
| H5 |
1.9308 |
0.9735 |
2.8669 |
2.2724 |
|
Maximum atom distance is 2.8669Å
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 |
108.457 |
|
O2 |
C1 |
H3 |
112.727 |
|
O2 |
C1 |
H4 |
118.367 |
|
H3 |
C1 |
H4 |
120.409 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.