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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
ROHF/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6801 |
0.0312 |
-0.0915 |
|
0.6742 |
0.0705 |
-0.1115 |
| O2 |
0.6618 |
-0.1204 |
0.0370 |
|
-0.6530 |
-0.1567 |
0.0536 |
| H3 |
-1.2141 |
-0.8751 |
0.1219 |
|
1.2618 |
-0.8122 |
0.0552 |
| H4 |
-1.1063 |
0.9600 |
0.2558 |
|
1.0622 |
1.0095 |
0.2527 |
| H5 |
1.1068 |
0.6905 |
-0.1248 |
|
-1.1451 |
0.6338 |
-0.0675 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3565 |
1.0734 |
1.0793 |
1.9050 |
| O2 |
1.3565 |
| 2.0239 |
2.0836 |
0.9390 |
| H3 |
1.0734 |
2.0239 |
| 1.8432 |
2.8105 |
| H4 |
1.0793 |
2.0836 |
1.8432 |
| 2.2618 |
| H5 |
1.9050 |
0.9390 |
2.8105 |
2.2618 |
|
Maximum atom distance is 2.8105Å
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 |
110.856 |
|
O2 |
C1 |
H3 |
112.269 |
|
O2 |
C1 |
H4 |
117.151 |
|
H3 |
C1 |
H4 |
117.790 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.