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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for H2OCH3OCH3 (water dimethylether dimer)
1A C1
1910171554
InChI=1S/C2H8O2/c1-4(2)5-3/h3H,1-2H3 INChIKey=WQDVWPNTHIBVKR-UHFFFAOYSA-N
MP2_cp/6-311+G(3df,2pd)
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| O1 |
0.4866 |
-0.0001 |
-0.4980 |
| C2 |
0.9730 |
1.1676 |
0.1366 |
| C3 |
0.9751 |
-1.1668 |
0.1369 |
| H4 |
0.5663 |
-2.0201 |
-0.3946 |
| H5 |
0.6553 |
-1.2033 |
1.1812 |
| H6 |
0.5629 |
2.0200 |
-0.3954 |
| H7 |
2.0641 |
1.2014 |
0.0950 |
| H8 |
0.6526 |
1.2040 |
1.1807 |
| H9 |
2.0664 |
-1.1988 |
0.0948 |
| O10 |
-2.2450 |
-0.0005 |
0.1719 |
| H11 |
-1.3543 |
-0.0005 |
-0.2107 |
| H12 |
-2.8345 |
-0.0031 |
-0.5828 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
O10 |
H11 |
H12 |
| O1 |
|
1.4152 |
1.4152 |
2.0242 |
2.0726 |
2.0242 |
2.0698 |
2.0726 |
2.0698 |
2.8126 |
1.8632 |
3.3222 |
| C2 |
1.4152 |
| 2.3344 |
3.2572 |
2.6102 |
1.0853 |
1.0925 |
1.0928 |
2.6072 |
3.4236 |
2.6270 |
4.0479 |
| C3 |
1.4152 |
2.3344 |
|
1.0853 |
1.0928 |
3.2571 |
2.6069 |
2.6104 |
1.0925 |
3.4251 |
2.6282 |
4.0479 |
| H4 |
2.0242 |
3.2572 |
1.0853 |
| 1.7772 |
4.0401 |
3.5863 |
3.5894 |
1.7788 |
3.5076 |
2.7931 |
3.9584 |
| H5 |
2.0726 |
2.6102 |
1.0928 |
1.7772 |
| 3.5894 |
2.9911 |
2.4072 |
1.7808 |
3.2981 |
2.7244 |
4.0904 |
| H6 |
2.0242 |
1.0853 |
3.2571 |
4.0401 |
3.5894 |
| 1.7788 |
1.7772 |
3.5863 |
3.5056 |
2.7915 |
3.9587 |
| H7 |
2.0698 |
1.0925 |
2.6069 |
3.5863 |
2.9911 |
1.7788 |
| 1.7808 |
2.4003 |
4.4743 |
3.6365 |
5.0899 |
| H8 |
2.0726 |
1.0928 |
2.6104 |
3.5894 |
2.4072 |
1.7772 |
1.7808 |
| 2.9919 |
3.2962 |
2.7230 |
4.0899 |
| H9 |
2.0698 |
2.6072 |
1.0925 |
1.7788 |
1.7808 |
3.5863 |
2.4003 |
2.9919 |
| 4.4755 |
3.6374 |
5.0899 |
| O10 |
2.8126 |
3.4236 |
3.4251 |
3.5076 |
3.2981 |
3.5056 |
4.4743 |
3.2962 |
4.4755 |
|
0.9694 |
0.9577 |
| H11 |
1.8632 |
2.6270 |
2.6282 |
2.7931 |
2.7244 |
2.7915 |
3.6365 |
2.7230 |
3.6374 |
0.9694 |
|
1.5263 |
| H12 |
3.3222 |
4.0479 |
4.0479 |
3.9584 |
4.0904 |
3.9587 |
5.0899 |
4.0899 |
5.0899 |
0.9577 |
1.5263 |
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Maximum atom distance is 5.0899Å
between atoms H9 and H12.
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.