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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/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6831 |
0.0295 |
-0.0699 |
|
-0.6851 |
-0.0060 |
-0.0552 |
| O2 |
0.6689 |
-0.1242 |
0.0305 |
|
0.6750 |
-0.0891 |
0.0154 |
| H3 |
-1.2378 |
-0.8847 |
0.0851 |
|
-1.1877 |
-0.9490 |
0.1043 |
| H4 |
-1.1245 |
0.9838 |
0.1989 |
|
-1.1700 |
0.9220 |
0.2303 |
| H5 |
1.1100 |
0.7176 |
-0.1084 |
|
1.0683 |
0.7757 |
-0.1262 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3644 |
1.0804 |
1.0853 |
1.9210 |
| O2 |
1.3644 |
| 2.0535 |
2.1148 |
0.9605 |
| H3 |
1.0804 |
2.0535 |
| 1.8753 |
2.8490 |
| H4 |
1.0853 |
2.1148 |
1.8753 |
| 2.2712 |
| H5 |
1.9210 |
0.9605 |
2.8490 |
2.2712 |
|
Maximum atom distance is 2.8490Å
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 |
110.226 |
|
O2 |
C1 |
H3 |
113.761 |
|
O2 |
C1 |
H4 |
118.936 |
|
H3 |
C1 |
H4 |
119.977 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.