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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
MP2=FULL/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7083 |
0.0305 |
-0.0770 |
|
0.7108 |
-0.0061 |
-0.0561 |
| O2 |
0.6905 |
-0.1255 |
0.0320 |
|
-0.6968 |
-0.0886 |
0.0089 |
| H3 |
-1.2351 |
-0.8962 |
0.0952 |
|
1.1819 |
-0.9642 |
0.1044 |
| H4 |
-1.1683 |
0.9677 |
0.2225 |
|
1.2114 |
0.8964 |
0.2827 |
| H5 |
1.1292 |
0.7496 |
-0.1119 |
|
-1.0836 |
0.8126 |
-0.1223 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.4116 |
1.0797 |
1.0862 |
1.9735 |
| O2 |
1.4116 |
| 2.0750 |
2.1648 |
0.9894 |
| H3 |
1.0797 |
2.0750 |
| 1.8694 |
2.8881 |
| H4 |
1.0862 |
2.1648 |
1.8694 |
| 2.3319 |
| H5 |
1.9735 |
0.9894 |
2.8881 |
2.3319 |
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Maximum atom distance is 2.8881Å
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 |
109.295 |
|
O2 |
C1 |
H3 |
112.108 |
|
O2 |
C1 |
H4 |
119.586 |
|
H3 |
C1 |
H4 |
119.338 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.