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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
B3LYP_cp/6-31+G**
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
-1.4383 |
-0.0041 |
-0.0795 |
| O2 |
-2.3838 |
-0.0022 |
0.1618 |
| O3 |
0.4156 |
-0.0007 |
-0.3553 |
| C4 |
1.0655 |
-1.1842 |
0.0916 |
| C5 |
1.0570 |
1.1877 |
0.0910 |
| H6 |
-2.8701 |
-0.0066 |
-0.6707 |
| H7 |
1.0911 |
-1.2307 |
1.1895 |
| H8 |
0.4918 |
-2.0304 |
-0.2909 |
| H9 |
2.0928 |
-1.2351 |
-0.2961 |
| H10 |
0.4768 |
2.0294 |
-0.2915 |
| H11 |
1.0827 |
1.2346 |
1.1889 |
| H12 |
2.0836 |
1.2460 |
-0.2972 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| H1 |
|
0.9758 |
1.8743 |
2.7732 |
2.7705 |
1.5491 |
3.0842 |
2.8063 |
3.7457 |
2.8014 |
3.0819 |
3.7435 |
| O2 |
0.9758 |
| 2.8468 |
3.6469 |
3.6414 |
0.9641 |
3.8263 |
3.5479 |
4.6657 |
3.5378 |
3.8211 |
4.6612 |
| O3 |
1.8743 |
2.8468 |
|
1.4222 |
1.4223 |
3.3008 |
2.0870 |
2.0321 |
2.0833 |
2.0321 |
2.0870 |
2.0833 |
| C4 |
2.7732 |
3.6469 |
1.4222 |
| 2.3719 |
4.1781 |
1.0992 |
1.0915 |
1.0992 |
3.2895 |
2.6561 |
2.6634 |
| C5 |
2.7705 |
3.6414 |
1.4223 |
2.3719 |
| 4.1747 |
2.6563 |
3.2895 |
2.6632 |
1.0915 |
1.0992 |
1.0992 |
| H6 |
1.5491 |
0.9641 |
3.3008 |
4.1781 |
4.1747 |
| 4.5442 |
3.9424 |
5.1263 |
3.9358 |
4.5412 |
5.1232 |
| H7 |
3.0842 |
3.8263 |
2.0870 |
1.0992 |
2.6563 |
4.5442 |
| 1.7862 |
1.7918 |
3.6330 |
2.4652 |
3.0544 |
| H8 |
2.8063 |
3.5479 |
2.0321 |
1.0915 |
3.2895 |
3.9424 |
1.7862 |
| 1.7876 |
4.0598 |
3.6330 |
3.6426 |
| H9 |
3.7457 |
4.6657 |
2.0833 |
1.0992 |
2.6632 |
5.1263 |
1.7918 |
1.7876 |
| 3.6425 |
3.0536 |
2.4811 |
| H10 |
2.8014 |
3.5378 |
2.0321 |
3.2895 |
1.0915 |
3.9358 |
3.6330 |
4.0598 |
3.6425 |
| 1.7862 |
1.7876 |
| H11 |
3.0819 |
3.8211 |
2.0870 |
2.6561 |
1.0992 |
4.5412 |
2.4652 |
3.6330 |
3.0536 |
1.7862 |
| 1.7918 |
| H12 |
3.7435 |
4.6612 |
2.0833 |
2.6634 |
1.0992 |
5.1232 |
3.0544 |
3.6426 |
2.4811 |
1.7876 |
1.7918 |
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Maximum atom distance is 5.1263Å
between atoms H6 and H9.
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.