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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
B97D3/6-311+G(3df,2p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6876 |
0.0274 |
-0.0639 |
|
0.6834 |
0.0660 |
-0.0792 |
| O2 |
0.6733 |
-0.1260 |
0.0210 |
|
-0.6648 |
-0.1628 |
0.0338 |
| H3 |
-1.2357 |
-0.8907 |
0.1047 |
|
1.2840 |
-0.8242 |
0.0566 |
| H4 |
-1.1210 |
0.9967 |
0.1664 |
|
1.0695 |
1.0525 |
0.1622 |
| H5 |
1.0963 |
0.7373 |
-0.0555 |
|
-1.1354 |
0.6776 |
-0.0139 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3722 |
1.0825 |
1.0865 |
1.9200 |
| O2 |
1.3722 |
| 2.0582 |
2.1216 |
0.9643 |
| H3 |
1.0825 |
2.0582 |
| 1.8919 |
2.8485 |
| H4 |
1.0865 |
2.1216 |
1.8919 |
| 2.2434 |
| H5 |
1.9200 |
0.9643 |
2.8485 |
2.2434 |
|
Maximum atom distance is 2.8485Å
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 |
109.827 |
|
O2 |
C1 |
H3 |
113.530 |
|
O2 |
C1 |
H4 |
118.865 |
|
H3 |
C1 |
H4 |
119.877 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.