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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
B3PW91/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6823 |
0.0285 |
-0.0728 |
|
-0.6777 |
0.0669 |
-0.0886 |
| O2 |
-0.6696 |
-0.1250 |
0.0274 |
|
0.6611 |
-0.1614 |
0.0404 |
| H3 |
1.2287 |
-0.8899 |
0.1047 |
|
-1.2764 |
-0.8249 |
0.0522 |
| H4 |
1.1243 |
0.9848 |
0.1985 |
|
-1.0752 |
1.0387 |
0.1963 |
| H5 |
-1.0900 |
0.7342 |
-0.0852 |
|
1.1293 |
0.6765 |
-0.0401 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3642 |
1.0833 |
1.0879 |
1.9077 |
| O2 |
1.3642 |
| 2.0480 |
2.1164 |
0.9632 |
| H3 |
1.0833 |
2.0480 |
| 1.8799 |
2.8373 |
| H4 |
1.0879 |
2.1164 |
1.8799 |
| 2.2465 |
| H5 |
1.9077 |
0.9632 |
2.8373 |
2.2465 |
|
Maximum atom distance is 2.8373Å
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 |
108.880 |
|
O2 |
C1 |
H3 |
113.101 |
|
O2 |
C1 |
H4 |
118.900 |
|
H3 |
C1 |
H4 |
119.961 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.