|
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
CCSD=FULL/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6904 |
0.0280 |
-0.0709 |
|
-0.6867 |
0.0663 |
-0.0811 |
| O2 |
-0.6767 |
-0.1256 |
0.0253 |
|
0.6684 |
-0.1625 |
0.0339 |
| H3 |
1.2402 |
-0.8965 |
0.1082 |
|
-1.2884 |
-0.8292 |
0.0770 |
| H4 |
1.1262 |
0.9970 |
0.1902 |
|
-1.0736 |
1.0542 |
0.1865 |
| H5 |
-1.0957 |
0.7365 |
-0.0751 |
|
1.1350 |
0.6769 |
-0.0483 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3791 |
1.0904 |
1.0942 |
1.9216 |
| O2 |
1.3791 |
| 2.0677 |
2.1303 |
0.9638 |
| H3 |
1.0904 |
2.0677 |
| 1.8987 |
2.8560 |
| H4 |
1.0942 |
2.1303 |
1.8987 |
| 2.2528 |
| H5 |
1.9216 |
0.9638 |
2.8560 |
2.2528 |
|
Maximum atom distance is 2.8560Å
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 |
108.909 |
|
O2 |
C1 |
H3 |
113.198 |
|
O2 |
C1 |
H4 |
118.478 |
|
H3 |
C1 |
H4 |
120.721 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.