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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
mPW1PW91/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6803 |
0.0278 |
-0.0603 |
|
-0.6821 |
-0.0080 |
-0.0434 |
| O2 |
-0.6671 |
-0.1249 |
0.0231 |
|
0.6733 |
-0.0889 |
0.0044 |
| H3 |
1.2322 |
-0.8870 |
0.0859 |
|
-1.1801 |
-0.9545 |
0.0945 |
| H4 |
1.1192 |
0.9919 |
0.1639 |
|
-1.1666 |
0.9256 |
0.2135 |
| H5 |
-1.0959 |
0.7276 |
-0.0732 |
|
1.0529 |
0.7877 |
-0.0823 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3586 |
1.0784 |
1.0827 |
1.9091 |
| O2 |
1.3586 |
| 2.0475 |
2.1114 |
0.9592 |
| H3 |
1.0784 |
2.0475 |
| 1.8839 |
2.8377 |
| H4 |
1.0827 |
2.1114 |
1.8839 |
| 2.2434 |
| H5 |
1.9091 |
0.9592 |
2.8377 |
2.2434 |
|
Maximum atom distance is 2.8377Å
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 |
109.711 |
|
O2 |
C1 |
H3 |
113.822 |
|
O2 |
C1 |
H4 |
119.306 |
|
H3 |
C1 |
H4 |
121.317 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.