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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
wB97X-D/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6825 |
0.0301 |
-0.0731 |
|
-0.6847 |
-0.0054 |
-0.0560 |
| O2 |
0.6675 |
-0.1240 |
0.0320 |
|
0.6737 |
-0.0889 |
0.0144 |
| H3 |
-1.2337 |
-0.8892 |
0.0885 |
|
-1.1826 |
-0.9538 |
0.1103 |
| H4 |
-1.1230 |
0.9856 |
0.2084 |
|
-1.1677 |
0.9232 |
0.2454 |
| H5 |
1.1114 |
0.7155 |
-0.1144 |
|
1.0690 |
0.7741 |
-0.1348 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3628 |
1.0840 |
1.0892 |
1.9208 |
| O2 |
1.3628 |
| 2.0502 |
2.1138 |
0.9609 |
| H3 |
1.0840 |
2.0502 |
| 1.8819 |
2.8488 |
| H4 |
1.0892 |
2.1138 |
1.8819 |
| 2.2737 |
| H5 |
1.9208 |
0.9609 |
2.8488 |
2.2737 |
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Maximum atom distance is 2.8488Å
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 |
110.312 |
|
O2 |
C1 |
H3 |
113.351 |
|
O2 |
C1 |
H4 |
118.677 |
|
H3 |
C1 |
H4 |
119.986 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.