|
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
MP2/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6849 |
0.0284 |
-0.0750 |
|
-0.6873 |
-0.0072 |
-0.0558 |
| O2 |
0.6707 |
-0.1253 |
0.0282 |
|
0.6769 |
-0.0898 |
0.0084 |
| H3 |
-1.2243 |
-0.8850 |
0.1077 |
|
-1.1725 |
-0.9495 |
0.1318 |
| H4 |
-1.1141 |
0.9798 |
0.2067 |
|
-1.1579 |
0.9175 |
0.2478 |
| H5 |
1.0822 |
0.7366 |
-0.0899 |
|
1.0389 |
0.7936 |
-0.1117 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3682 |
1.0764 |
1.0810 |
1.9038 |
| O2 |
1.3682 |
| 2.0432 |
2.1068 |
0.9623 |
| H3 |
1.0764 |
2.0432 |
| 1.8706 |
2.8263 |
| H4 |
1.0810 |
2.1068 |
1.8706 |
| 2.2295 |
| H5 |
1.9038 |
0.9623 |
2.8263 |
2.2295 |
|
Maximum atom distance is 2.8263Å
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 |
108.289 |
|
O2 |
C1 |
H3 |
112.851 |
|
O2 |
C1 |
H4 |
118.199 |
|
H3 |
C1 |
H4 |
120.243 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.