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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
TPSSh/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6871 |
0.0279 |
-0.0672 |
|
-0.6827 |
0.0668 |
-0.0828 |
| O2 |
-0.6716 |
-0.1259 |
0.0220 |
|
0.6630 |
-0.1628 |
0.0349 |
| H3 |
1.2314 |
-0.8879 |
0.1105 |
|
-1.2800 |
-0.8215 |
0.0611 |
| H4 |
1.1169 |
0.9930 |
0.1752 |
|
-1.0656 |
1.0486 |
0.1713 |
| H5 |
-1.0983 |
0.7349 |
-0.0578 |
|
1.1375 |
0.6749 |
-0.0151 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3703 |
1.0801 |
1.0840 |
1.9203 |
| O2 |
1.3703 |
| 2.0518 |
2.1152 |
0.9641 |
| H3 |
1.0801 |
2.0518 |
| 1.8855 |
2.8442 |
| H4 |
1.0840 |
2.1152 |
1.8855 |
| 2.2423 |
| H5 |
1.9203 |
0.9641 |
2.8442 |
2.2423 |
|
Maximum atom distance is 2.8442Å
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 |
109.469 |
|
O2 |
C1 |
H3 |
113.194 |
|
O2 |
C1 |
H4 |
118.589 |
|
H3 |
C1 |
H4 |
121.221 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.