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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 H2OCH3OH (water methanol dimer)
1A C1
1910171554
InChI=1S/CH4O.H2O/c1-2;/h2H,1H3;1H2 INChIKey=GBMDVOWEEQVZKZ-UHFFFAOYSA-N
HF_cp/6-31G*
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
1.2240 |
0.1905 |
0.0274 |
| O2 |
2.0968 |
-0.1810 |
0.1063 |
| O3 |
-0.7196 |
0.6797 |
-0.0992 |
| H4 |
2.5409 |
0.0479 |
-0.6978 |
| H5 |
-1.0049 |
1.2954 |
0.5614 |
| C6 |
-1.4685 |
-0.5069 |
0.0020 |
| H7 |
-2.5216 |
-0.3272 |
-0.1910 |
| H8 |
-1.0877 |
-1.1858 |
-0.7466 |
| H9 |
-1.3571 |
-0.9691 |
0.9776 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9519 |
2.0082 |
1.5102 |
2.5444 |
2.7814 |
3.7874 |
2.7995 |
2.9849 |
| O2 |
0.9519 |
| 2.9522 |
0.9467 |
3.4652 |
3.5817 |
4.6302 |
3.4464 |
3.6483 |
| O3 |
2.0082 |
2.9522 |
| 3.3747 |
0.9470 |
1.4068 |
2.0662 |
2.0087 |
2.0699 |
| H4 |
1.5102 |
0.9467 |
3.3747 |
| 3.9642 |
4.1076 |
5.1016 |
3.8328 |
4.3630 |
| H5 |
2.5444 |
3.4652 |
0.9470 |
3.9642 |
| 1.9432 |
2.3450 |
2.8061 |
2.3292 |
| C6 |
2.7814 |
3.5817 |
1.4068 |
4.1076 |
1.9432 |
|
1.0856 |
1.0800 |
1.0853 |
| H7 |
3.7874 |
4.6302 |
2.0662 |
5.1016 |
2.3450 |
1.0856 |
| 1.7613 |
1.7702 |
| H8 |
2.7995 |
3.4464 |
2.0087 |
3.8328 |
2.8061 |
1.0800 |
1.7613 |
| 1.7586 |
| H9 |
2.9849 |
3.6483 |
2.0699 |
4.3630 |
2.3292 |
1.0853 |
1.7702 |
1.7586 |
|
Maximum atom distance is 5.1016Å
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.