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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 CH3O (Methoxy radical)
2A' C1
1910171554
InChI=1S/CH3O/c1-2/h1H3 INChIKey=GRVDJDISBSALJP-UHFFFAOYSA-N
B97D3/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5702 |
0.0001 |
-0.0166 |
|
-0.5703 |
0.0001 |
-0.0156 |
| O2 |
0.7900 |
0.0000 |
-0.0072 |
|
0.7900 |
0.0000 |
-0.0086 |
| H3 |
-0.8730 |
-0.0035 |
1.0571 |
|
-0.8712 |
-0.0036 |
1.0586 |
| H4 |
-1.0131 |
0.9168 |
-0.4473 |
|
-1.0139 |
0.9168 |
-0.4455 |
| H5 |
-1.0128 |
-0.9143 |
-0.4526 |
|
-1.0136 |
-0.9142 |
-0.4509 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3603 |
1.1156 |
1.1054 |
1.1055 |
| O2 |
1.3603 |
| 1.9745 |
2.0701 |
2.0699 |
| H3 |
1.1156 |
1.9745 |
| 1.7692 |
1.7687 |
| H4 |
1.1054 |
2.0701 |
1.7692 |
| 1.8311 |
| H5 |
1.1055 |
2.0699 |
1.7687 |
1.8311 |
|
Maximum atom distance is 2.0701Å
between atoms O2 and H4.
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 |
|
O2 |
C1 |
H3 |
105.352 |
|
O2 |
C1 |
H4 |
113.789 |
|
O2 |
C1 |
H5 |
113.767 |
|
H3 |
C1 |
H4 |
105.602 |
|
H3 |
C1 |
H5 |
105.561 |
|
H4 |
C1 |
H5 |
111.831 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.