|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2OH (Hydroxymethyl radical)
2A C1
1910171554
InChI=1S/CH3O/c1-2/h2H,1H2 INChIKey=CBOIHMRHGLHBPB-UHFFFAOYSA-N
B3LYP/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6850 |
0.0290 |
-0.0744 |
|
-0.6806 |
0.0677 |
-0.0885 |
| O2 |
-0.6694 |
-0.1248 |
0.0269 |
|
0.6609 |
-0.1616 |
0.0387 |
| H3 |
1.2253 |
-0.8893 |
0.1115 |
|
-1.2738 |
-0.8233 |
0.0669 |
| H4 |
1.1220 |
0.9854 |
0.2003 |
|
-1.0713 |
1.0410 |
0.1964 |
| H5 |
-1.1025 |
0.7288 |
-0.0802 |
|
1.1418 |
0.6691 |
-0.0415 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3669 |
1.0816 |
1.0868 |
1.9196 |
| O2 |
1.3669 |
| 2.0449 |
2.1146 |
0.9632 |
| H3 |
1.0816 |
2.0449 |
| 1.8797 |
2.8415 |
| H4 |
1.0868 |
2.1146 |
1.8797 |
| 2.2567 |
| H5 |
1.9196 |
0.9632 |
2.8415 |
2.2567 |
|
Maximum atom distance is 2.8415Å
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 |
109.727 |
|
O2 |
C1 |
H3 |
112.749 |
|
O2 |
C1 |
H4 |
118.600 |
|
H3 |
C1 |
H4 |
120.191 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.