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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/6-311+G(3df,2pd)
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
1.3229 |
0.0949 |
0.0306 |
| O2 |
2.2230 |
-0.1833 |
0.1046 |
| O3 |
-0.6713 |
0.5882 |
-0.0782 |
| H4 |
2.6352 |
0.0409 |
-0.7091 |
| H5 |
-0.9458 |
1.3383 |
0.4155 |
| C6 |
-1.6327 |
-0.4302 |
0.0024 |
| H7 |
-2.5776 |
-0.1165 |
-0.4265 |
| H8 |
-1.2582 |
-1.2702 |
-0.5620 |
| H9 |
-1.7935 |
-0.7459 |
1.0267 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9450 |
2.0572 |
1.5073 |
2.6156 |
3.0020 |
3.9328 |
2.9794 |
3.3780 |
| O2 |
0.9450 |
| 3.0009 |
0.9393 |
3.5289 |
3.8649 |
4.8303 |
3.7073 |
4.1592 |
| O3 |
2.0572 |
3.0009 |
| 3.4103 |
0.9390 |
1.4029 |
2.0620 |
2.0080 |
2.0640 |
| H4 |
1.5073 |
0.9393 |
3.4103 |
| 3.9713 |
4.3524 |
5.2228 |
4.1109 |
4.8213 |
| H5 |
2.6156 |
3.5289 |
0.9390 |
3.9713 |
| 1.9416 |
2.3426 |
2.8031 |
2.3315 |
| C6 |
3.0020 |
3.8649 |
1.4029 |
4.3524 |
1.9416 |
|
1.0840 |
1.0791 |
1.0839 |
| H7 |
3.9328 |
4.8303 |
2.0620 |
5.2228 |
2.3426 |
1.0840 |
| 1.7578 |
1.7672 |
| H8 |
2.9794 |
3.7073 |
2.0080 |
4.1109 |
2.8031 |
1.0791 |
1.7578 |
| 1.7566 |
| H9 |
3.3780 |
4.1592 |
2.0640 |
4.8213 |
2.3315 |
1.0839 |
1.7672 |
1.7566 |
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Maximum atom distance is 5.2228Å
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.