|
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 H2OCH3OH (water methanol dimer)
1A C1
1910171554
InChI=1S/CH4O.H2O/c1-2;/h2H,1H3;1H2 INChIKey=GBMDVOWEEQVZKZ-UHFFFAOYSA-N
CCSD(T)_cp/6-31G*
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
-1.1171 |
0.3317 |
0.1050 |
| O2 |
-1.9503 |
-0.1243 |
-0.1215 |
| O3 |
0.7937 |
0.7559 |
0.1332 |
| H4 |
-2.3999 |
-0.2348 |
0.7312 |
| H5 |
0.8659 |
1.1896 |
-0.7354 |
| C6 |
1.2816 |
-0.5881 |
-0.0174 |
| H7 |
2.3205 |
-0.5979 |
-0.3764 |
| H8 |
1.2478 |
-1.0373 |
0.9795 |
| H9 |
0.6453 |
-1.1749 |
-0.6934 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9764 |
1.9576 |
1.5358 |
2.3184 |
2.5720 |
3.5935 |
2.8692 |
2.4523 |
| O2 |
0.9764 |
| 2.8930 |
0.9703 |
3.1677 |
3.2667 |
4.3045 |
3.5034 |
2.8580 |
| O3 |
1.9576 |
2.8930 |
| 3.3968 |
0.9736 |
1.4377 |
2.1032 |
2.0342 |
2.1055 |
| H4 |
1.5358 |
0.9703 |
3.3968 |
| 3.8530 |
3.7735 |
4.8622 |
3.7432 |
3.4910 |
| H5 |
2.3184 |
3.1677 |
0.9736 |
3.8530 |
| 1.9618 |
2.3324 |
2.8366 |
2.3752 |
| C6 |
2.5720 |
3.2667 |
1.4377 |
3.7735 |
1.9618 |
|
1.0991 |
1.0940 |
1.0982 |
| H7 |
3.5935 |
4.3045 |
2.1032 |
4.8622 |
2.3324 |
1.0991 |
| 1.7838 |
1.7998 |
| H8 |
2.8692 |
3.5034 |
2.0342 |
3.7432 |
2.8366 |
1.0940 |
1.7838 |
| 1.7833 |
| H9 |
2.4523 |
2.8580 |
2.1055 |
3.4910 |
2.3752 |
1.0982 |
1.7998 |
1.7833 |
|
Maximum atom distance is 4.8622Å
between atoms H4 and H7.
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 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.