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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
B3LYP/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7022 |
0.0300 |
-0.0679 |
|
-0.6974 |
0.0699 |
-0.0856 |
| O2 |
-0.6855 |
-0.1265 |
0.0285 |
|
0.6766 |
-0.1643 |
0.0433 |
| H3 |
1.2356 |
-0.8976 |
0.0835 |
|
-1.2839 |
-0.8308 |
0.0269 |
| H4 |
1.1655 |
0.9774 |
0.1948 |
|
-1.1162 |
1.0343 |
0.1897 |
| H5 |
-1.1308 |
0.7518 |
-0.0990 |
|
1.1719 |
0.6914 |
-0.0491 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3998 |
1.0807 |
1.0868 |
1.9703 |
| O2 |
1.3998 |
| 2.0708 |
2.1616 |
0.9930 |
| H3 |
1.0807 |
2.0708 |
| 1.8796 |
2.8903 |
| H4 |
1.0868 |
2.1616 |
1.8796 |
| 2.3260 |
| H5 |
1.9703 |
0.9930 |
2.8903 |
2.3260 |
|
Maximum atom distance is 2.8903Å
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 |
109.685 |
|
O2 |
C1 |
H3 |
112.560 |
|
O2 |
C1 |
H4 |
120.225 |
|
H3 |
C1 |
H4 |
120.266 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.