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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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Geometry for CH2OH (Hydroxymethyl radical)
2A C1
1910171554
InChI=1S/CH3O/c1-2/h2H,1H2 INChIKey=CBOIHMRHGLHBPB-UHFFFAOYSA-N
MP3/6-31G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6867 |
0.0296 |
-0.0802 |
|
-0.6894 |
-0.0061 |
-0.0596 |
O2 |
0.6717 |
-0.1254 |
0.0306 |
|
0.6780 |
-0.0898 |
0.0093 |
H3 |
-1.2260 |
-0.8883 |
0.1126 |
|
-1.1734 |
-0.9533 |
0.1382 |
H4 |
-1.1224 |
0.9784 |
0.2222 |
|
-1.1653 |
0.9150 |
0.2668 |
H5 |
1.0947 |
0.7352 |
-0.0984 |
|
1.0509 |
0.7933 |
-0.1219 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
H4 |
H5 |
C1 |
|
1.3717 |
1.0820 |
1.0870 |
1.9161 |
O2 |
1.3717 |
| 2.0470 |
2.1152 |
0.9675 |
H3 |
1.0820 |
2.0470 |
| 1.8728 |
2.8400 |
H4 |
1.0870 |
2.1152 |
1.8728 |
| 2.2533 |
H5 |
1.9161 |
0.9675 |
2.8400 |
2.2533 |
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Maximum atom distance is 2.8400Å
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 |
108.762 |
|
O2 |
C1 |
H3 |
112.540 |
O2 |
C1 |
H4 |
118.235 |
|
H3 |
C1 |
H4 |
119.416 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.