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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
QCISD/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7135 |
0.0305 |
-0.0719 |
|
-0.7159 |
-0.0054 |
-0.0513 |
| O2 |
-0.6908 |
-0.1239 |
0.0297 |
|
0.6969 |
-0.0879 |
0.0070 |
| H3 |
1.2426 |
-0.9041 |
0.0932 |
|
-1.1905 |
-0.9709 |
0.1006 |
| H4 |
1.1613 |
0.9883 |
0.2039 |
|
-1.2048 |
0.9193 |
0.2648 |
| H5 |
-1.1589 |
0.7243 |
-0.1031 |
|
1.1161 |
0.7873 |
-0.1135 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.4164 |
1.0865 |
1.0927 |
1.9971 |
| O2 |
1.4164 |
| 2.0858 |
2.1673 |
0.9779 |
| H3 |
1.0865 |
2.0858 |
| 1.8974 |
2.9081 |
| H4 |
1.0927 |
2.1673 |
1.8974 |
| 2.3552 |
| H5 |
1.9971 |
0.9779 |
2.9081 |
2.3552 |
|
Maximum atom distance is 2.9081Å
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 |
111.738 |
|
O2 |
C1 |
H3 |
112.215 |
|
O2 |
C1 |
H4 |
118.924 |
|
H3 |
C1 |
H4 |
121.075 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.