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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
MP2/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6831 |
0.0276 |
-0.0778 |
|
0.6859 |
-0.0083 |
-0.0537 |
| O2 |
0.6714 |
-0.1246 |
0.0281 |
|
-0.6778 |
-0.0875 |
0.0010 |
| H3 |
-1.2225 |
-0.8883 |
0.1159 |
|
1.1669 |
-0.9590 |
0.1258 |
| H4 |
-1.1186 |
0.9787 |
0.2116 |
|
1.1625 |
0.9067 |
0.2836 |
| H5 |
1.0682 |
0.7409 |
-0.0855 |
|
-1.0220 |
0.8022 |
-0.0954 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3671 |
1.0805 |
1.0854 |
1.8910 |
| O2 |
1.3671 |
| 2.0440 |
2.1108 |
0.9589 |
| H3 |
1.0805 |
2.0440 |
| 1.8724 |
2.8182 |
| H4 |
1.0854 |
2.1108 |
1.8724 |
| 2.2197 |
| H5 |
1.8910 |
0.9589 |
2.8182 |
2.2197 |
|
Maximum atom distance is 2.8182Å
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 |
107.474 |
|
O2 |
C1 |
H3 |
112.729 |
|
O2 |
C1 |
H4 |
118.327 |
|
H3 |
C1 |
H4 |
119.648 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.