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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
MP2/CEP-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7260 |
0.0404 |
-0.1031 |
|
0.7298 |
0.0053 |
-0.0822 |
| O2 |
0.6875 |
-0.1600 |
0.0412 |
|
-0.6957 |
-0.1250 |
0.0180 |
| H3 |
-1.2777 |
-0.8879 |
0.0797 |
|
1.2275 |
-0.9552 |
0.0885 |
| H4 |
-1.1390 |
1.0165 |
0.2011 |
|
1.1835 |
0.9498 |
0.2610 |
| H5 |
1.1958 |
0.6696 |
-0.1156 |
|
-1.1560 |
0.7340 |
-0.1285 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.4349 |
1.0952 |
1.1026 |
2.0222 |
| O2 |
1.4349 |
| 2.0960 |
2.1784 |
0.9855 |
| H3 |
1.0952 |
2.0960 |
| 1.9133 |
2.9295 |
| H4 |
1.1026 |
2.1784 |
1.9133 |
| 2.3815 |
| H5 |
2.0222 |
0.9855 |
2.9295 |
2.3815 |
|
Maximum atom distance is 2.9295Å
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 |
111.994 |
|
O2 |
C1 |
H3 |
111.163 |
|
O2 |
C1 |
H4 |
117.700 |
|
H3 |
C1 |
H4 |
121.043 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.