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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
MP2_cp/6-31+G**
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
1.1733 |
0.1632 |
-0.0117 |
| O2 |
2.0629 |
-0.2116 |
0.1013 |
| O3 |
-0.6511 |
0.6687 |
-0.0937 |
| H4 |
2.5846 |
0.1336 |
-0.6301 |
| H5 |
-0.9231 |
1.3101 |
0.5744 |
| C6 |
-1.5023 |
-0.4846 |
-0.0011 |
| H7 |
-2.5401 |
-0.2205 |
-0.2036 |
| H8 |
-1.1528 |
-1.1767 |
-0.7601 |
| H9 |
-1.4228 |
-0.9578 |
0.9775 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9719 |
1.8949 |
1.5411 |
2.4604 |
2.7529 |
3.7381 |
2.7868 |
2.9958 |
| O2 |
0.9719 |
| 2.8598 |
0.9625 |
3.3846 |
3.5771 |
4.6131 |
3.4661 |
3.6708 |
| O3 |
1.8949 |
2.8598 |
| 3.3232 |
0.9653 |
1.4364 |
2.0907 |
2.0252 |
2.0949 |
| H4 |
1.5411 |
0.9625 |
3.3232 |
| 3.8908 |
4.1810 |
5.1546 |
3.9625 |
4.4536 |
| H5 |
2.4604 |
3.3846 |
0.9653 |
3.8908 |
| 1.9717 |
2.3586 |
2.8316 |
2.3570 |
| C6 |
2.7529 |
3.5771 |
1.4364 |
4.1810 |
1.9717 |
|
1.0899 |
1.0850 |
1.0899 |
| H7 |
3.7381 |
4.6131 |
2.0907 |
5.1546 |
2.3586 |
1.0899 |
| 1.7745 |
1.7852 |
| H8 |
2.7868 |
3.4661 |
2.0252 |
3.9625 |
2.8316 |
1.0850 |
1.7745 |
| 1.7720 |
| H9 |
2.9958 |
3.6708 |
2.0949 |
4.4536 |
2.3570 |
1.0899 |
1.7852 |
1.7720 |
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Maximum atom distance is 5.1546Å
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.