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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=FULL/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6824 |
0.0278 |
-0.0649 |
|
0.6777 |
0.0668 |
-0.0831 |
| O2 |
0.6688 |
-0.1251 |
0.0255 |
|
-0.6601 |
-0.1621 |
0.0407 |
| H3 |
-1.2248 |
-0.8816 |
0.0893 |
|
1.2728 |
-0.8152 |
0.0314 |
| H4 |
-1.1115 |
0.9806 |
0.1811 |
|
1.0617 |
1.0351 |
0.1765 |
| H5 |
1.0799 |
0.7345 |
-0.0850 |
|
-1.1200 |
0.6762 |
-0.0351 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3628 |
1.0701 |
1.0735 |
1.8987 |
| O2 |
1.3628 |
| 2.0402 |
2.1014 |
0.9592 |
| H3 |
1.0701 |
2.0402 |
| 1.8679 |
2.8203 |
| H4 |
1.0735 |
2.1014 |
1.8679 |
| 2.2211 |
| H5 |
1.8987 |
0.9592 |
2.8203 |
2.2211 |
|
Maximum atom distance is 2.8203Å
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 |
108.461 |
|
O2 |
C1 |
H3 |
113.433 |
|
O2 |
C1 |
H4 |
118.730 |
|
H3 |
C1 |
H4 |
121.240 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.