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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH2OH (Hydroxymethyl radical)
2A C1
1910171554
InChI=1S/CH3O/c1-2/h2H,1H2 INChIKey=CBOIHMRHGLHBPB-UHFFFAOYSA-N
BLYP/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6920 |
0.0274 |
-0.0638 |
|
-0.6875 |
0.0667 |
-0.0806 |
| O2 |
-0.6777 |
-0.1267 |
0.0205 |
|
0.6691 |
-0.1641 |
0.0346 |
| H3 |
1.2386 |
-0.8935 |
0.1058 |
|
-1.2876 |
-0.8265 |
0.0531 |
| H4 |
1.1301 |
0.9965 |
0.1658 |
|
-1.0784 |
1.0529 |
0.1610 |
| H5 |
-1.0989 |
0.7463 |
-0.0528 |
|
1.1388 |
0.6859 |
-0.0072 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3809 |
1.0843 |
1.0880 |
1.9298 |
| O2 |
1.3809 |
| 2.0658 |
2.1333 |
0.9721 |
| H3 |
1.0843 |
2.0658 |
| 1.8941 |
2.8598 |
| H4 |
1.0880 |
2.1333 |
1.8941 |
| 2.2536 |
| H5 |
1.9298 |
0.9721 |
2.8598 |
2.2536 |
|
Maximum atom distance is 2.8598Å
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 |
108.966 |
|
O2 |
C1 |
H3 |
113.309 |
|
O2 |
C1 |
H4 |
119.071 |
|
H3 |
C1 |
H4 |
121.368 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.