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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(2df,p)
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6911 |
0.0283 |
-0.0765 |
|
0.6869 |
0.0672 |
-0.0893 |
O2 |
0.6774 |
-0.1264 |
0.0256 |
|
-0.6689 |
-0.1636 |
0.0364 |
H3 |
-1.2322 |
-0.8969 |
0.1217 |
|
1.2812 |
-0.8303 |
0.0815 |
H4 |
-1.1316 |
0.9899 |
0.2026 |
|
1.0802 |
1.0465 |
0.1985 |
H5 |
1.0916 |
0.7486 |
-0.0701 |
|
-1.1318 |
0.6890 |
-0.0354 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
H4 |
H5 |
C1 |
|
1.3810 |
1.0899 |
1.0939 |
1.9228 |
O2 |
1.3810 |
| 2.0614 |
2.1330 |
0.9728 |
H3 |
1.0899 |
2.0614 |
| 1.8912 |
2.8539 |
H4 |
1.0939 |
2.1330 |
1.8912 |
| 2.2528 |
H5 |
1.9228 |
0.9728 |
2.8539 |
2.2528 |
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Maximum atom distance is 2.8539Å
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 |
108.301 |
|
O2 |
C1 |
H3 |
112.547 |
O2 |
C1 |
H4 |
118.593 |
|
H3 |
C1 |
H4 |
119.995 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.