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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
mPW1PW91/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6989 |
0.0298 |
-0.0649 |
|
-0.6942 |
0.0695 |
-0.0829 |
| O2 |
-0.6826 |
-0.1258 |
0.0280 |
|
0.6738 |
-0.1636 |
0.0429 |
| H3 |
1.2347 |
-0.8964 |
0.0775 |
|
-1.2829 |
-0.8293 |
0.0200 |
| H4 |
1.1618 |
0.9786 |
0.1872 |
|
-1.1123 |
1.0355 |
0.1823 |
| H5 |
-1.1293 |
0.7457 |
-0.0991 |
|
1.1701 |
0.6852 |
-0.0485 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3934 |
1.0794 |
1.0854 |
1.9637 |
| O2 |
1.3934 |
| 2.0670 |
2.1557 |
0.9875 |
| H3 |
1.0794 |
2.0670 |
| 1.8796 |
2.8837 |
| H4 |
1.0854 |
2.1557 |
1.8796 |
| 2.3206 |
| H5 |
1.9637 |
0.9875 |
2.8837 |
2.3206 |
|
Maximum atom distance is 2.8837Å
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 |
109.958 |
|
O2 |
C1 |
H3 |
112.803 |
|
O2 |
C1 |
H4 |
120.328 |
|
H3 |
C1 |
H4 |
120.511 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.