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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
B3LYP_cp_opt/6-311+G(3df,2pd)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.2232 |
0.1102 |
-0.0275 |
|
-1.2243 |
0.0830 |
0.0570 |
| O2 |
2.1311 |
-0.2023 |
0.1080 |
|
-2.1285 |
-0.2380 |
-0.0835 |
| O3 |
-0.6376 |
0.6239 |
-0.0985 |
|
0.6273 |
0.6286 |
0.1299 |
| H4 |
2.6136 |
0.0672 |
-0.6766 |
|
-2.6008 |
-0.0329 |
0.7264 |
| H5 |
-0.8348 |
1.2879 |
0.5670 |
|
0.7988 |
1.3406 |
-0.4916 |
| C6 |
-1.5826 |
-0.4418 |
0.0037 |
|
1.5904 |
-0.4080 |
-0.0626 |
| H7 |
-2.5988 |
-0.0913 |
-0.1885 |
|
2.6032 |
-0.0508 |
0.1352 |
| H8 |
-1.3138 |
-1.1714 |
-0.7556 |
|
1.3504 |
-1.1934 |
0.6493 |
| H9 |
-1.5422 |
-0.9241 |
0.9825 |
|
1.5404 |
-0.8227 |
-1.0714 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9698 |
1.9316 |
1.5351 |
2.4444 |
2.8597 |
3.8306 |
2.9341 |
3.1204 |
| O2 |
0.9698 |
| 2.8967 |
0.9597 |
3.3508 |
3.7229 |
4.7405 |
3.6814 |
3.8443 |
| O3 |
1.9316 |
2.8967 |
| 3.3487 |
0.9605 |
1.4280 |
2.0895 |
2.0279 |
2.0936 |
| H4 |
1.5351 |
0.9597 |
3.3487 |
| 3.8636 |
4.2813 |
5.2376 |
4.1188 |
4.5832 |
| H5 |
2.4444 |
3.3508 |
0.9605 |
3.8636 |
| 1.9668 |
2.3632 |
2.8332 |
2.3592 |
| C6 |
2.8597 |
3.7229 |
1.4280 |
4.2813 |
1.9668 |
|
1.0920 |
1.0868 |
1.0919 |
| H7 |
3.8306 |
4.7405 |
2.0895 |
5.2376 |
2.3632 |
1.0920 |
| 1.7718 |
1.7836 |
| H8 |
2.9341 |
3.6814 |
2.0279 |
4.1188 |
2.8332 |
1.0868 |
1.7718 |
| 1.7704 |
| H9 |
3.1204 |
3.8443 |
2.0936 |
4.5832 |
2.3592 |
1.0919 |
1.7836 |
1.7704 |
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Maximum atom distance is 5.2376Å
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 |
|
H1 |
O2 |
H4 |
105.418 |
|
H1 |
O3 |
H5 |
110.862 |
|
H1 |
O3 |
C6 |
115.877 |
|
O2 |
H1 |
O3 |
173.090 |
|
O3 |
C6 |
H7 |
111.332 |
|
O3 |
C6 |
H8 |
106.700 |
|
O3 |
C6 |
H9 |
111.671 |
|
H5 |
O3 |
C6 |
109.297 |
|
H7 |
C6 |
H8 |
108.822 |
|
H7 |
C6 |
H9 |
109.511 |
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H8 |
C6 |
H9 |
108.696 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.