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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
B2PLYP=FULL/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6856 |
0.0298 |
-0.0719 |
|
0.6880 |
-0.0057 |
-0.0522 |
| O2 |
0.6695 |
-0.1244 |
0.0301 |
|
-0.6758 |
-0.0885 |
0.0082 |
| H3 |
-1.2325 |
-0.8864 |
0.0921 |
|
1.1799 |
-0.9544 |
0.1013 |
| H4 |
-1.1232 |
0.9836 |
0.2026 |
|
1.1680 |
0.9153 |
0.2606 |
| H5 |
1.1139 |
0.7193 |
-0.1041 |
|
-1.0702 |
0.7814 |
-0.1148 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3677 |
1.0796 |
1.0847 |
1.9274 |
| O2 |
1.3677 |
| 2.0499 |
2.1145 |
0.9630 |
| H3 |
1.0796 |
2.0499 |
| 1.8765 |
2.8500 |
| H4 |
1.0847 |
2.1145 |
1.8765 |
| 2.2734 |
| H5 |
1.9274 |
0.9630 |
2.8500 |
2.2734 |
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Maximum atom distance is 2.8500Å
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 |
110.370 |
|
O2 |
C1 |
H3 |
113.257 |
|
O2 |
C1 |
H4 |
118.683 |
|
H3 |
C1 |
H4 |
120.234 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.