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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
mPW1PW91/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6805 |
0.0290 |
-0.0744 |
|
-0.6761 |
0.0676 |
-0.0885 |
| O2 |
-0.6658 |
-0.1242 |
0.0278 |
|
0.6573 |
-0.1609 |
0.0396 |
| H3 |
1.2223 |
-0.8881 |
0.1079 |
|
-1.2707 |
-0.8220 |
0.0631 |
| H4 |
1.1183 |
0.9836 |
0.2020 |
|
-1.0676 |
1.0391 |
0.1980 |
| H5 |
-1.0970 |
0.7244 |
-0.0860 |
|
1.1363 |
0.6649 |
-0.0473 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3589 |
1.0807 |
1.0859 |
1.9087 |
| O2 |
1.3589 |
| 2.0384 |
2.1073 |
0.9587 |
| H3 |
1.0807 |
2.0384 |
| 1.8769 |
2.8314 |
| H4 |
1.0859 |
2.1073 |
1.8769 |
| 2.2489 |
| H5 |
1.9087 |
0.9587 |
2.8314 |
2.2489 |
|
Maximum atom distance is 2.8314Å
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 |
109.683 |
|
O2 |
C1 |
H3 |
112.846 |
|
O2 |
C1 |
H4 |
118.644 |
|
H3 |
C1 |
H4 |
120.068 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.