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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/6-311+G(3df,2pd)
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
1.1427 |
0.2217 |
-0.0198 |
| O2 |
2.0019 |
-0.2081 |
0.0967 |
| O3 |
-0.6857 |
0.7036 |
-0.0955 |
| H4 |
2.5563 |
0.1720 |
-0.5853 |
| H5 |
-0.9781 |
1.2850 |
0.6091 |
| C6 |
-1.4138 |
-0.5192 |
-0.0034 |
| H7 |
-2.4803 |
-0.3557 |
-0.1514 |
| H8 |
-1.0402 |
-1.1597 |
-0.7947 |
| H9 |
-1.2473 |
-1.0124 |
0.9533 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9678 |
1.8923 |
1.5234 |
2.4543 |
2.6617 |
3.6711 |
2.6969 |
2.8604 |
| O2 |
0.9678 |
| 2.8446 |
0.9576 |
3.3723 |
3.4314 |
4.4916 |
3.3098 |
3.4552 |
| O3 |
1.8923 |
2.8446 |
| 3.3216 |
0.9592 |
1.4262 |
2.0848 |
2.0215 |
2.0881 |
| H4 |
1.5234 |
0.9576 |
3.3216 |
| 3.8933 |
4.0717 |
5.0828 |
3.8408 |
4.2706 |
| H5 |
2.4543 |
3.3723 |
0.9592 |
3.8933 |
| 1.9545 |
2.3510 |
2.8198 |
2.3385 |
| C6 |
2.6617 |
3.4314 |
1.4262 |
4.0717 |
1.9545 |
|
1.0891 |
1.0844 |
1.0892 |
| H7 |
3.6711 |
4.4916 |
2.0848 |
5.0828 |
2.3510 |
1.0891 |
| 1.7704 |
1.7810 |
| H8 |
2.6969 |
3.3098 |
2.0215 |
3.8408 |
2.8198 |
1.0844 |
1.7704 |
| 1.7664 |
| H9 |
2.8604 |
3.4552 |
2.0881 |
4.2706 |
2.3385 |
1.0892 |
1.7810 |
1.7664 |
|
Maximum atom distance is 5.0828Å
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.