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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
PBEPBEultrafine_cp/6-31+G**
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
1.1442 |
0.1368 |
-0.0507 |
| O2 |
2.0528 |
-0.2118 |
0.1076 |
| O3 |
-0.6315 |
0.6650 |
-0.1055 |
| H4 |
2.5767 |
0.0842 |
-0.6554 |
| H5 |
-0.7968 |
1.2587 |
0.6488 |
| C6 |
-1.5148 |
-0.4661 |
0.0025 |
| H7 |
-2.5739 |
-0.1562 |
-0.0517 |
| H8 |
-1.2908 |
-1.1159 |
-0.8553 |
| H9 |
-1.3405 |
-1.0363 |
0.9327 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9859 |
1.8535 |
1.5558 |
2.3485 |
2.7270 |
3.7296 |
2.8541 |
2.9184 |
| O2 |
0.9859 |
| 2.8319 |
0.9718 |
3.2520 |
3.5781 |
4.6297 |
3.5950 |
3.5882 |
| O3 |
1.8535 |
2.8319 |
| 3.3064 |
0.9740 |
1.4391 |
2.1095 |
2.0417 |
2.1154 |
| H4 |
1.5558 |
0.9718 |
3.3064 |
| 3.8028 |
4.1804 |
5.1914 |
4.0543 |
4.3729 |
| H5 |
2.3485 |
3.2520 |
0.9740 |
3.8028 |
| 1.9769 |
2.3771 |
2.8539 |
2.3756 |
| C6 |
2.7270 |
3.5781 |
1.4391 |
4.1804 |
1.9769 |
|
1.1049 |
1.0992 |
1.1050 |
| H7 |
3.7296 |
4.6297 |
2.1095 |
5.1914 |
2.3771 |
1.1049 |
| 1.7925 |
1.8070 |
| H8 |
2.8541 |
3.5950 |
2.0417 |
4.0543 |
2.8539 |
1.0992 |
1.7925 |
| 1.7905 |
| H9 |
2.9184 |
3.5882 |
2.1154 |
4.3729 |
2.3756 |
1.1050 |
1.8070 |
1.7905 |
|
Maximum atom distance is 5.1914Å
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.