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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
HSEh1PBE/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6986 |
0.0299 |
-0.0651 |
|
-0.6939 |
0.0697 |
-0.0830 |
| O2 |
-0.6826 |
-0.1259 |
0.0285 |
|
0.6737 |
-0.1637 |
0.0434 |
| H3 |
1.2352 |
-0.8972 |
0.0761 |
|
-1.2834 |
-0.8300 |
0.0186 |
| H4 |
1.1634 |
0.9786 |
0.1886 |
|
-1.1138 |
1.0356 |
0.1836 |
| H5 |
-1.1295 |
0.7462 |
-0.1018 |
|
1.1705 |
0.6857 |
-0.0513 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3931 |
1.0805 |
1.0865 |
1.9638 |
| O2 |
1.3931 |
| 2.0677 |
2.1571 |
0.9885 |
| H3 |
1.0805 |
2.0677 |
| 1.8806 |
2.8852 |
| H4 |
1.0865 |
2.1571 |
1.8806 |
| 2.3229 |
| H5 |
1.9638 |
0.9885 |
2.8852 |
2.3229 |
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Maximum atom distance is 2.8852Å
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 |
109.924 |
|
O2 |
C1 |
H3 |
112.810 |
|
O2 |
C1 |
H4 |
120.401 |
|
H3 |
C1 |
H4 |
120.416 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.