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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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Geometry for H2OCH3OH (water methanol dimer)
1A C1
1910171554
InChI=1S/CH4O.H2O/c1-2;/h2H,1H3;1H2 INChIKey=GBMDVOWEEQVZKZ-UHFFFAOYSA-N
HF_cp/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
1.3314 |
0.0988 |
0.0294 |
| O2 |
2.2312 |
-0.1820 |
0.1045 |
| O3 |
-0.6704 |
0.5841 |
-0.0717 |
| H4 |
2.6447 |
0.0338 |
-0.7118 |
| H5 |
-0.9659 |
1.3537 |
0.3792 |
| C6 |
-1.6402 |
-0.4294 |
0.0014 |
| H7 |
-2.5637 |
-0.1286 |
-0.4805 |
| H8 |
-1.2438 |
-1.2899 |
-0.5157 |
| H9 |
-1.8480 |
-0.7081 |
1.0284 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9456 |
2.0623 |
1.5094 |
2.6411 |
3.0183 |
3.9350 |
2.9761 |
3.4289 |
| O2 |
0.9456 |
| 3.0063 |
0.9402 |
3.5575 |
3.8807 |
4.8308 |
3.6997 |
4.2155 |
| O3 |
2.0623 |
3.0063 |
| 3.4209 |
0.9397 |
1.4045 |
2.0639 |
2.0094 |
2.0656 |
| H4 |
1.5094 |
0.9402 |
3.4209 |
| 3.9961 |
4.3684 |
5.2161 |
4.1123 |
4.8747 |
| H5 |
2.6411 |
3.5575 |
0.9397 |
3.9961 |
| 1.9434 |
2.3429 |
2.8048 |
2.3347 |
| C6 |
3.0183 |
3.8807 |
1.4045 |
4.3684 |
1.9434 |
|
1.0843 |
1.0794 |
1.0842 |
| H7 |
3.9350 |
4.8308 |
2.0639 |
5.2161 |
2.3429 |
1.0843 |
| 1.7584 |
1.7678 |
| H8 |
2.9761 |
3.6997 |
2.0094 |
4.1123 |
2.8048 |
1.0794 |
1.7584 |
| 1.7572 |
| H9 |
3.4289 |
4.2155 |
2.0656 |
4.8747 |
2.3347 |
1.0842 |
1.7678 |
1.7572 |
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Maximum atom distance is 5.2161Å
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.