|
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
BLYP/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6913 |
0.0278 |
-0.0739 |
|
-0.6867 |
0.0671 |
-0.0896 |
| O2 |
-0.6794 |
-0.1271 |
0.0241 |
|
0.6707 |
-0.1644 |
0.0372 |
| H3 |
1.2363 |
-0.9068 |
0.1203 |
|
-1.2861 |
-0.8404 |
0.0698 |
| H4 |
1.1417 |
0.9993 |
0.1932 |
|
-1.0906 |
1.0556 |
0.1894 |
| H5 |
-1.0909 |
0.7572 |
-0.0624 |
|
1.1313 |
0.6978 |
-0.0189 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3829 |
1.0992 |
1.1037 |
1.9257 |
| O2 |
1.3829 |
| 2.0705 |
2.1480 |
0.9791 |
| H3 |
1.0992 |
2.0705 |
| 1.9098 |
2.8667 |
| H4 |
1.1037 |
2.1480 |
1.9098 |
| 2.2602 |
| H5 |
1.9257 |
0.9791 |
2.8667 |
2.2602 |
|
Maximum atom distance is 2.8667Å
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 |
108.007 |
|
O2 |
C1 |
H3 |
112.564 |
|
O2 |
C1 |
H4 |
119.076 |
|
H3 |
C1 |
H4 |
120.219 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.