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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
B3LYPultrafine_cp_opt/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.2071 |
0.0975 |
-0.0218 |
|
-1.2081 |
0.0709 |
0.0501 |
| O2 |
2.1277 |
-0.2014 |
0.1096 |
|
-2.1251 |
-0.2375 |
-0.0848 |
| O3 |
-0.6541 |
0.6441 |
-0.1049 |
|
0.6434 |
0.6489 |
0.1368 |
| H4 |
2.5757 |
0.0795 |
-0.7011 |
|
-2.5628 |
-0.0215 |
0.7510 |
| H5 |
-0.8249 |
1.2471 |
0.6344 |
|
0.7881 |
1.3040 |
-0.5626 |
| C6 |
-1.5611 |
-0.4514 |
0.0032 |
|
1.5692 |
-0.4178 |
-0.0620 |
| H7 |
-2.6075 |
-0.1251 |
-0.0736 |
|
2.6104 |
-0.0759 |
0.0180 |
| H8 |
-1.3445 |
-1.1199 |
-0.8334 |
|
1.3819 |
-1.1458 |
0.7307 |
| H9 |
-1.4281 |
-1.0119 |
0.9390 |
|
1.4290 |
-0.9161 |
-1.0313 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9768 |
1.9415 |
1.5280 |
2.4251 |
2.8222 |
3.8215 |
2.9413 |
3.0163 |
| O2 |
0.9768 |
| 2.9153 |
0.9679 |
3.3303 |
3.6987 |
4.7393 |
3.7133 |
3.7401 |
| O3 |
1.9415 |
2.9153 |
| 3.3325 |
0.9692 |
1.4263 |
2.0997 |
2.0295 |
2.1050 |
| H4 |
1.5280 |
0.9679 |
3.3325 |
| 3.8355 |
4.2298 |
5.2251 |
4.1018 |
4.4622 |
| H5 |
2.4251 |
3.3303 |
0.9692 |
3.8355 |
| 1.9559 |
2.3584 |
2.8332 |
2.3579 |
| C6 |
2.8222 |
3.6987 |
1.4263 |
4.2298 |
1.9559 |
|
1.0988 |
1.0925 |
1.0989 |
| H7 |
3.8215 |
4.7393 |
2.0997 |
5.2251 |
2.3584 |
1.0988 |
| 1.7782 |
1.7896 |
| H8 |
2.9413 |
3.7133 |
2.0295 |
4.1018 |
2.8332 |
1.0925 |
1.7782 |
| 1.7776 |
| H9 |
3.0163 |
3.7401 |
2.1050 |
4.4622 |
2.3579 |
1.0989 |
1.7896 |
1.7776 |
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Maximum atom distance is 5.2251Å
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 |
103.581 |
|
H1 |
O3 |
H5 |
108.143 |
|
H1 |
O3 |
C6 |
112.962 |
|
O2 |
H1 |
O3 |
174.480 |
|
O3 |
C6 |
H7 |
111.854 |
|
O3 |
C6 |
H8 |
106.613 |
|
O3 |
C6 |
H9 |
112.292 |
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H5 |
O3 |
C6 |
107.939 |
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H7 |
C6 |
H8 |
108.477 |
|
H7 |
C6 |
H9 |
109.039 |
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H8 |
C6 |
H9 |
108.419 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.