|
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
HF/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6789 |
0.0297 |
-0.0774 |
|
-0.6815 |
-0.0048 |
-0.0580 |
| O2 |
0.6633 |
-0.1211 |
0.0332 |
|
0.6693 |
-0.0869 |
0.0132 |
| H3 |
-1.2279 |
-0.8742 |
0.0974 |
|
-1.1779 |
-0.9377 |
0.1219 |
| H4 |
-1.1083 |
0.9709 |
0.2189 |
|
-1.1502 |
0.9098 |
0.2610 |
| H5 |
1.1035 |
0.6944 |
-0.1173 |
|
1.0624 |
0.7518 |
-0.1404 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3552 |
1.0719 |
1.0761 |
1.9028 |
| O2 |
1.3552 |
| 2.0366 |
2.0894 |
0.9389 |
| H3 |
1.0719 |
2.0366 |
| 1.8530 |
2.8182 |
| H4 |
1.0761 |
2.0894 |
1.8530 |
| 2.2543 |
| H5 |
1.9028 |
0.9389 |
2.8182 |
2.2543 |
|
Maximum atom distance is 2.8182Å
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 |
110.771 |
|
O2 |
C1 |
H3 |
113.584 |
|
O2 |
C1 |
H4 |
118.037 |
|
H3 |
C1 |
H4 |
119.225 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.