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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/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| O1 |
0.4945 |
-0.0001 |
-0.5130 |
| C2 |
0.9632 |
1.1692 |
0.1422 |
| C3 |
0.9658 |
-1.1682 |
0.1423 |
| H4 |
0.5759 |
-2.0231 |
-0.4021 |
| H5 |
0.6103 |
-1.2025 |
1.1758 |
| H6 |
0.5716 |
2.0232 |
-0.4024 |
| H7 |
2.0558 |
1.2001 |
0.1361 |
| H8 |
0.6075 |
1.2029 |
1.1756 |
| H9 |
2.0585 |
-1.1967 |
0.1360 |
| O10 |
-2.2284 |
-0.0009 |
0.1726 |
| H11 |
-1.3446 |
-0.0008 |
-0.2331 |
| H12 |
-2.8382 |
-0.0012 |
-0.5695 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
O10 |
H11 |
H12 |
| O1 |
|
1.4199 |
1.4199 |
2.0277 |
2.0764 |
2.0277 |
2.0734 |
2.0764 |
2.0734 |
2.8079 |
1.8603 |
3.3333 |
| C2 |
1.4199 |
| 2.3374 |
3.2615 |
2.6111 |
1.0860 |
1.0930 |
1.0934 |
2.6071 |
3.3995 |
2.6145 |
4.0407 |
| C3 |
1.4199 |
2.3374 |
|
1.0860 |
1.0934 |
3.2615 |
2.6071 |
2.6112 |
1.0930 |
3.4009 |
2.6157 |
4.0422 |
| H4 |
2.0277 |
3.2615 |
1.0860 |
| 1.7789 |
4.0463 |
3.5873 |
3.5913 |
1.7806 |
3.5048 |
2.7941 |
3.9715 |
| H5 |
2.0764 |
2.6111 |
1.0934 |
1.7789 |
| 3.5913 |
2.9905 |
2.4054 |
1.7828 |
3.2417 |
2.6927 |
4.0474 |
| H6 |
2.0277 |
1.0860 |
3.2615 |
4.0463 |
3.5913 |
| 1.7806 |
1.7788 |
3.5873 |
3.5025 |
2.7923 |
3.9690 |
| H7 |
2.0734 |
1.0930 |
2.6071 |
3.5873 |
2.9905 |
1.7806 |
| 1.7828 |
2.3968 |
4.4495 |
3.6251 |
5.0885 |
| H8 |
2.0764 |
1.0934 |
2.6112 |
3.5913 |
2.4054 |
1.7788 |
1.7828 |
| 2.9907 |
3.2400 |
2.6915 |
4.0457 |
| H9 |
2.0734 |
2.6071 |
1.0930 |
1.7806 |
1.7828 |
3.5873 |
2.3968 |
2.9907 |
| 4.4507 |
3.6259 |
5.0897 |
| O10 |
2.8079 |
3.3995 |
3.4009 |
3.5048 |
3.2417 |
3.5025 |
4.4495 |
3.2400 |
4.4507 |
|
0.9724 |
0.9605 |
| H11 |
1.8603 |
2.6145 |
2.6157 |
2.7941 |
2.6927 |
2.7923 |
3.6251 |
2.6915 |
3.6259 |
0.9724 |
|
1.5310 |
| H12 |
3.3333 |
4.0407 |
4.0422 |
3.9715 |
4.0474 |
3.9690 |
5.0885 |
4.0457 |
5.0897 |
0.9605 |
1.5310 |
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Maximum atom distance is 5.0897Å
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.