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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 H2OCH3OCH3 (water dimethylether dimer)
1A C1
1910171554
InChI=1S/C2H8O2/c1-4(2)5-3/h3H,1-2H3 INChIKey=WQDVWPNTHIBVKR-UHFFFAOYSA-N
PBEPBE_cp/6-311+G(3df,2pd)
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
1.4318 |
-0.0148 |
-0.0888 |
| O2 |
2.3794 |
-0.0083 |
0.1666 |
| O3 |
-0.4219 |
-0.0027 |
-0.3814 |
| C4 |
-1.0400 |
1.1860 |
0.0971 |
| C5 |
-1.0712 |
-1.1736 |
0.0993 |
| H6 |
2.8580 |
-0.0228 |
-0.6746 |
| H7 |
-1.0260 |
1.2276 |
1.2004 |
| H8 |
-0.4699 |
2.0323 |
-0.3026 |
| H9 |
-2.0860 |
1.2522 |
-0.2501 |
| H10 |
-0.5253 |
-2.0355 |
-0.3008 |
| H11 |
-1.0562 |
-1.2146 |
1.2027 |
| H12 |
-2.1192 |
-1.2116 |
-0.2458 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| H1 |
|
0.9814 |
1.8766 |
2.7543 |
2.7646 |
1.5418 |
3.0407 |
2.8022 |
3.7424 |
2.8210 |
3.0492 |
3.7506 |
| O2 |
0.9814 |
| 2.8543 |
3.6226 |
3.6426 |
0.9679 |
3.7673 |
3.5359 |
4.6585 |
3.5728 |
3.7858 |
4.6750 |
| O3 |
1.8766 |
2.8543 |
|
1.4227 |
1.4226 |
3.2930 |
2.0929 |
2.0370 |
2.0883 |
2.0370 |
2.0929 |
2.0883 |
| C4 |
2.7543 |
3.6226 |
1.4227 |
| 2.3598 |
4.1534 |
1.1042 |
1.0958 |
1.1041 |
3.2865 |
2.6430 |
2.6516 |
| C5 |
2.7646 |
3.6426 |
1.4226 |
2.3598 |
| 4.1667 |
2.6420 |
3.2864 |
2.6526 |
1.0959 |
1.1043 |
1.1041 |
| H6 |
1.5418 |
0.9679 |
3.2930 |
4.1534 |
4.1667 |
| 4.4904 |
3.9290 |
5.1233 |
3.9543 |
4.5017 |
5.1351 |
| H7 |
3.0407 |
3.7673 |
2.0929 |
1.1042 |
2.6420 |
4.4904 |
| 1.7932 |
1.7968 |
3.6265 |
2.4423 |
3.0392 |
| H8 |
2.8022 |
3.5359 |
2.0370 |
1.0958 |
3.2864 |
3.9290 |
1.7932 |
| 1.7952 |
4.0681 |
3.6265 |
3.6395 |
| H9 |
3.7424 |
4.6585 |
2.0883 |
1.1041 |
2.6526 |
5.1233 |
1.7968 |
1.7952 |
| 3.6396 |
3.0424 |
2.4640 |
| H10 |
2.8210 |
3.5728 |
2.0370 |
3.2865 |
1.0959 |
3.9543 |
3.6265 |
4.0681 |
3.6396 |
| 1.7934 |
1.7951 |
| H11 |
3.0492 |
3.7858 |
2.0929 |
2.6430 |
1.1043 |
4.5017 |
2.4423 |
3.6265 |
3.0424 |
1.7934 |
| 1.7967 |
| H12 |
3.7506 |
4.6750 |
2.0883 |
2.6516 |
1.1041 |
5.1351 |
3.0392 |
3.6395 |
2.4640 |
1.7951 |
1.7967 |
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Maximum atom distance is 5.1351Å
between atoms H6 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.