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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
TPSSh/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6846 |
0.0295 |
-0.0747 |
|
0.6870 |
-0.0063 |
-0.0554 |
| O2 |
0.6705 |
-0.1243 |
0.0311 |
|
-0.6768 |
-0.0880 |
0.0097 |
| H3 |
-1.2311 |
-0.8891 |
0.0957 |
|
1.1778 |
-0.9574 |
0.1057 |
| H4 |
-1.1268 |
0.9812 |
0.2109 |
|
1.1719 |
0.9123 |
0.2668 |
| H5 |
1.1014 |
0.7253 |
-0.1071 |
|
-1.0570 |
0.7872 |
-0.1178 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3678 |
1.0823 |
1.0876 |
1.9170 |
| O2 |
1.3678 |
| 2.0506 |
2.1177 |
0.9627 |
| H3 |
1.0823 |
2.0506 |
| 1.8767 |
2.8439 |
| H4 |
1.0876 |
2.1177 |
1.8767 |
| 2.2653 |
| H5 |
1.9170 |
0.9627 |
2.8439 |
2.2653 |
|
Maximum atom distance is 2.8439Å
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 |
109.461 |
|
O2 |
C1 |
H3 |
113.117 |
|
O2 |
C1 |
H4 |
118.743 |
|
H3 |
C1 |
H4 |
119.734 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.