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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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Geometry for CH2OH (Hydroxymethyl radical)
2A C1
1910171554
InChI=1S/CH3O/c1-2/h2H,1H2 INChIKey=CBOIHMRHGLHBPB-UHFFFAOYSA-N
B3PW91/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6807 |
0.0280 |
-0.0721 |
|
0.6765 |
0.0665 |
-0.0854 |
| O2 |
0.6684 |
-0.1252 |
0.0252 |
|
-0.6599 |
-0.1620 |
0.0365 |
| H3 |
-1.2284 |
-0.8884 |
0.1111 |
|
1.2769 |
-0.8218 |
0.0687 |
| H4 |
-1.1196 |
0.9869 |
0.1916 |
|
1.0682 |
1.0430 |
0.1879 |
| H5 |
1.0853 |
0.7346 |
-0.0722 |
|
-1.1249 |
0.6754 |
-0.0356 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3612 |
1.0832 |
1.0871 |
1.9021 |
| O2 |
1.3612 |
| 2.0464 |
2.1122 |
0.9605 |
| H3 |
1.0832 |
2.0464 |
| 1.8802 |
2.8322 |
| H4 |
1.0871 |
2.1122 |
1.8802 |
| 2.2349 |
| H5 |
1.9021 |
0.9605 |
2.8322 |
2.2349 |
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Maximum atom distance is 2.8322Å
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 |
108.798 |
|
O2 |
C1 |
H3 |
113.191 |
|
O2 |
C1 |
H4 |
118.821 |
|
H3 |
C1 |
H4 |
120.073 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.