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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
B2PLYP=FULL/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7007 |
0.0284 |
-0.0936 |
|
0.7036 |
-0.0076 |
-0.0743 |
| O2 |
0.6933 |
-0.1326 |
0.0312 |
|
-0.7000 |
-0.0953 |
0.0095 |
| H3 |
-1.2441 |
-0.8968 |
0.1437 |
|
1.1895 |
-0.9666 |
0.1533 |
| H4 |
-1.1488 |
0.9726 |
0.2568 |
|
1.1920 |
0.9019 |
0.3120 |
| H5 |
1.0511 |
0.8146 |
-0.0882 |
|
-1.0028 |
0.8727 |
-0.0949 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.4088 |
1.0988 |
1.1023 |
1.9202 |
| O2 |
1.4088 |
| 2.0857 |
2.1600 |
1.0195 |
| H3 |
1.0988 |
2.0857 |
| 1.8752 |
2.8724 |
| H4 |
1.1023 |
2.1600 |
1.8752 |
| 2.2324 |
| H5 |
1.9202 |
1.0195 |
2.8724 |
2.2324 |
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Maximum atom distance is 2.8724Å
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 |
103.341 |
|
O2 |
C1 |
H3 |
111.961 |
|
O2 |
C1 |
H4 |
118.159 |
|
H3 |
C1 |
H4 |
116.841 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.