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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
HF/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.5490 |
-0.3467 |
0.0794 |
|
1.5502 |
-0.3466 |
0.0533 |
| O2 |
2.4894 |
-0.2113 |
0.1329 |
|
2.4913 |
-0.2112 |
0.0909 |
| O3 |
-0.4340 |
-0.0963 |
-0.2123 |
|
-0.4375 |
-0.0963 |
-0.2050 |
| C4 |
-0.6916 |
1.2555 |
0.0339 |
|
-0.6910 |
1.2554 |
0.0457 |
| C5 |
-1.5084 |
-0.9427 |
0.0660 |
|
-1.5071 |
-0.9428 |
0.0912 |
| H6 |
2.8150 |
-0.3817 |
-0.7397 |
|
2.8022 |
-0.3815 |
-0.7870 |
| H7 |
-0.9675 |
1.4198 |
1.0726 |
|
-0.9494 |
1.4196 |
1.0890 |
| H8 |
0.2159 |
1.8009 |
-0.1796 |
|
0.2128 |
1.8010 |
-0.1829 |
| H9 |
-1.4921 |
1.6223 |
-0.6041 |
|
-1.5021 |
1.6223 |
-0.5786 |
| H10 |
-1.1963 |
-1.9529 |
-0.1585 |
|
-1.1987 |
-1.9529 |
-0.1386 |
| H11 |
-1.7950 |
-0.8841 |
1.1132 |
|
-1.7760 |
-0.8844 |
1.1432 |
| H12 |
-2.3714 |
-0.6938 |
-0.5471 |
|
-2.3802 |
-0.6938 |
-0.5072 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| H1 |
|
0.9515 |
2.0200 |
2.7549 |
3.1151 |
1.5083 |
3.2311 |
2.5410 |
3.6868 |
3.1895 |
3.5413 |
3.9853 |
| O2 |
0.9515 |
| 2.9460 |
3.5043 |
4.0647 |
0.9468 |
3.9362 |
3.0521 |
4.4449 |
4.0868 |
4.4463 |
4.9318 |
| O3 |
2.0200 |
2.9460 |
|
1.3979 |
1.3958 |
3.3039 |
2.0576 |
2.0057 |
2.0558 |
2.0077 |
2.0567 |
2.0549 |
| C4 |
2.7549 |
3.5043 |
1.3979 |
| 2.3452 |
3.9465 |
1.0872 |
1.0801 |
1.0873 |
3.2535 |
2.6383 |
2.6379 |
| C5 |
3.1151 |
4.0647 |
1.3958 |
2.3452 |
| 4.4335 |
2.6243 |
3.2498 |
2.6511 |
1.0809 |
1.0874 |
1.0874 |
| H6 |
1.5083 |
0.9468 |
3.3039 |
3.9465 |
4.4335 |
| 4.5648 |
3.4399 |
4.7524 |
4.3470 |
4.9938 |
5.1994 |
| H7 |
3.2311 |
3.9362 |
2.0576 |
1.0872 |
2.6243 |
4.5648 |
| 1.7646 |
1.7685 |
3.5976 |
2.4484 |
3.0102 |
| H8 |
2.5410 |
3.0521 |
2.0057 |
1.0801 |
3.2498 |
3.4399 |
1.7646 |
| 1.7690 |
4.0107 |
3.5951 |
3.6129 |
| H9 |
3.6868 |
4.4449 |
2.0558 |
1.0873 |
2.6511 |
4.7524 |
1.7685 |
1.7690 |
| 3.6149 |
3.0534 |
2.4780 |
| H10 |
3.1895 |
4.0868 |
2.0077 |
3.2535 |
1.0809 |
4.3470 |
3.5976 |
4.0107 |
3.6149 |
| 1.7658 |
1.7656 |
| H11 |
3.5413 |
4.4463 |
2.0567 |
2.6383 |
1.0874 |
4.9938 |
2.4484 |
3.5951 |
3.0534 |
1.7658 |
| 1.7678 |
| H12 |
3.9853 |
4.9318 |
2.0549 |
2.6379 |
1.0874 |
5.1994 |
3.0102 |
3.6129 |
2.4780 |
1.7656 |
1.7678 |
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Maximum atom distance is 5.1994Å
between atoms H6 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
O3 |
C5 |
114.170 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H6 |
105.219 |
|
H1 |
O3 |
C4 |
105.982 |
|
H1 |
O3 |
C5 |
130.672 |
|
O2 |
H1 |
O3 |
163.870 |
|
O3 |
C4 |
H7 |
111.170 |
|
O3 |
C4 |
H8 |
107.379 |
|
O3 |
C4 |
H9 |
111.009 |
|
O3 |
C5 |
H10 |
107.640 |
|
O3 |
C5 |
H11 |
111.237 |
|
O3 |
C5 |
H12 |
111.082 |
|
H7 |
C4 |
H8 |
109.008 |
|
H7 |
C4 |
H9 |
108.831 |
|
H8 |
C4 |
H9 |
109.402 |
|
H10 |
C5 |
H11 |
109.051 |
|
H10 |
C5 |
H12 |
109.030 |
|
H11 |
C5 |
H12 |
108.753 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.