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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
B3LYPultrafine/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6850 |
0.0280 |
-0.0601 |
|
-0.6870 |
-0.0076 |
-0.0414 |
| O2 |
-0.6704 |
-0.1254 |
0.0225 |
|
0.6766 |
-0.0894 |
0.0015 |
| H3 |
1.2345 |
-0.8883 |
0.0877 |
|
-1.1824 |
-0.9559 |
0.0954 |
| H4 |
1.1221 |
0.9933 |
0.1627 |
|
-1.1687 |
0.9265 |
0.2194 |
| H5 |
-1.1033 |
0.7303 |
-0.0698 |
|
1.0603 |
0.7906 |
-0.0784 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3666 |
1.0786 |
1.0829 |
1.9213 |
| O2 |
1.3666 |
| 2.0531 |
2.1177 |
0.9634 |
| H3 |
1.0786 |
2.0531 |
| 1.8864 |
2.8478 |
| H4 |
1.0829 |
2.1177 |
1.8864 |
| 2.2529 |
| H5 |
1.9213 |
0.9634 |
2.8478 |
2.2529 |
|
Maximum atom distance is 2.8478Å
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 |
109.884 |
|
O2 |
C1 |
H3 |
113.680 |
|
O2 |
C1 |
H4 |
119.207 |
|
H3 |
C1 |
H4 |
121.566 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.