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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
B3PW91/3-21G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.7003 |
0.0298 |
-0.0653 |
|
-0.6956 |
0.0696 |
-0.0832 |
O2 |
-0.6843 |
-0.1260 |
0.0284 |
|
0.6754 |
-0.1639 |
0.0432 |
H3 |
1.2360 |
-0.8984 |
0.0771 |
|
-1.2843 |
-0.8312 |
0.0200 |
H4 |
1.1650 |
0.9793 |
0.1892 |
|
-1.1154 |
1.0363 |
0.1841 |
H5 |
-1.1287 |
0.7490 |
-0.1011 |
|
1.1698 |
0.6886 |
-0.0508 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
H4 |
H5 |
C1 |
|
1.3965 |
1.0811 |
1.0873 |
1.9657 |
O2 |
1.3965 |
| 2.0704 |
2.1604 |
0.9900 |
H3 |
1.0811 |
2.0704 |
| 1.8824 |
2.8875 |
H4 |
1.0873 |
2.1604 |
1.8824 |
| 2.3235 |
H5 |
1.9657 |
0.9900 |
2.8875 |
2.3235 |
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Maximum atom distance is 2.8875Å
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 |
109.739 |
|
O2 |
C1 |
H3 |
112.745 |
O2 |
C1 |
H4 |
120.361 |
|
H3 |
C1 |
H4 |
120.474 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.