|
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(T)/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6861 |
0.0273 |
-0.0792 |
|
0.6810 |
0.0666 |
-0.0980 |
| O2 |
0.6765 |
-0.1259 |
0.0273 |
|
-0.6677 |
-0.1631 |
0.0429 |
| H3 |
-1.2348 |
-0.8992 |
0.1233 |
|
1.2842 |
-0.8340 |
0.0620 |
| H4 |
-1.1308 |
0.9910 |
0.2113 |
|
1.0822 |
1.0446 |
0.2074 |
| H5 |
1.0701 |
0.7514 |
-0.0772 |
|
-1.1105 |
0.6941 |
-0.0249 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3753 |
1.0958 |
1.1004 |
1.8996 |
| O2 |
1.3753 |
| 2.0641 |
2.1325 |
0.9672 |
| H3 |
1.0958 |
2.0641 |
| 1.8951 |
2.8421 |
| H4 |
1.1004 |
2.1325 |
1.8951 |
| 2.2327 |
| H5 |
1.8996 |
0.9672 |
2.8421 |
2.2327 |
|
Maximum atom distance is 2.8421Å
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 |
107.086 |
|
O2 |
C1 |
H3 |
112.808 |
|
O2 |
C1 |
H4 |
118.527 |
|
H3 |
C1 |
H4 |
119.295 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.