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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
QCISD/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6922 |
0.0279 |
-0.0719 |
|
-0.6876 |
0.0658 |
-0.0890 |
| O2 |
-0.6781 |
-0.1257 |
0.0252 |
|
0.6698 |
-0.1615 |
0.0394 |
| H3 |
1.2403 |
-0.8980 |
0.1111 |
|
-1.2873 |
-0.8348 |
0.0542 |
| H4 |
1.1271 |
0.9979 |
0.1922 |
|
-1.0792 |
1.0499 |
0.1901 |
| H5 |
-1.0955 |
0.7384 |
-0.0739 |
|
1.1336 |
0.6820 |
-0.0252 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3823 |
1.0915 |
1.0953 |
1.9237 |
| O2 |
1.3823 |
| 2.0698 |
2.1329 |
0.9647 |
| H3 |
1.0915 |
2.0698 |
| 1.9010 |
2.8580 |
| H4 |
1.0953 |
2.1329 |
1.9010 |
| 2.2535 |
| H5 |
1.9237 |
0.9647 |
2.8580 |
2.2535 |
|
Maximum atom distance is 2.8580Å
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 |
108.794 |
|
O2 |
C1 |
H3 |
113.063 |
|
O2 |
C1 |
H4 |
118.371 |
|
H3 |
C1 |
H4 |
120.757 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.