|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2OH (Hydroxymethyl radical)
2A C1
1910171554
InChI=1S/CH3O/c1-2/h2H,1H2 INChIKey=CBOIHMRHGLHBPB-UHFFFAOYSA-N
wB97X-D/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6796 |
0.0291 |
-0.0715 |
|
-0.6816 |
-0.0062 |
-0.0562 |
| O2 |
0.6667 |
-0.1238 |
0.0307 |
|
0.6728 |
-0.0887 |
0.0149 |
| H3 |
-1.2306 |
-0.8866 |
0.0886 |
|
-1.1801 |
-0.9507 |
0.1087 |
| H4 |
-1.1214 |
0.9820 |
0.2031 |
|
-1.1665 |
0.9201 |
0.2359 |
| H5 |
1.0956 |
0.7203 |
-0.1082 |
|
1.0536 |
0.7777 |
-0.1266 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3588 |
1.0806 |
1.0856 |
1.9054 |
| O2 |
1.3588 |
| 2.0457 |
2.1094 |
0.9569 |
| H3 |
1.0806 |
2.0457 |
| 1.8752 |
2.8341 |
| H4 |
1.0856 |
2.1094 |
1.8752 |
| 2.2540 |
| H5 |
1.9054 |
0.9569 |
2.8341 |
2.2540 |
|
Maximum atom distance is 2.8341Å
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 |
109.505 |
|
O2 |
C1 |
H3 |
113.498 |
|
O2 |
C1 |
H4 |
118.878 |
|
H3 |
C1 |
H4 |
119.920 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.