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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
BLYP/6-31G
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.7098 |
0.0296 |
-0.0618 |
|
-0.7052 |
0.0694 |
-0.0793 |
O2 |
-0.6896 |
-0.1261 |
0.0254 |
|
0.6810 |
-0.1637 |
0.0398 |
H3 |
1.2420 |
-0.9073 |
0.0800 |
|
-1.2903 |
-0.8408 |
0.0234 |
H4 |
1.1648 |
0.9950 |
0.1749 |
|
-1.1145 |
1.0516 |
0.1715 |
H5 |
-1.1481 |
0.7436 |
-0.0871 |
|
1.1881 |
0.6825 |
-0.0373 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
H4 |
H5 |
C1 |
|
1.4107 |
1.0869 |
1.0932 |
1.9905 |
O2 |
1.4107 |
| 2.0844 |
2.1721 |
0.9895 |
H3 |
1.0869 |
2.0844 |
| 1.9062 |
2.9097 |
H4 |
1.0932 |
2.1721 |
1.9062 |
| 2.3413 |
H5 |
1.9905 |
0.9895 |
2.9097 |
2.3413 |
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Maximum atom distance is 2.9097Å
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 |
110.831 |
|
O2 |
C1 |
H3 |
112.495 |
O2 |
C1 |
H4 |
119.802 |
|
H3 |
C1 |
H4 |
121.949 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.