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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
B3LYPultrafine_cp_opt/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.4853 |
0.0000 |
-0.0559 |
|
1.4841 |
-0.0000 |
0.0822 |
| O2 |
2.4367 |
0.0000 |
0.1563 |
|
2.4391 |
0.0000 |
-0.1131 |
| O3 |
-0.4104 |
0.0000 |
-0.3147 |
|
-0.4159 |
-0.0000 |
0.3074 |
| C4 |
-1.0885 |
1.1857 |
0.0796 |
|
-1.0869 |
-1.1857 |
-0.0989 |
| C5 |
-1.0885 |
-1.1857 |
0.0796 |
|
-1.0869 |
1.1857 |
-0.0988 |
| H6 |
2.8981 |
-0.0000 |
-0.6901 |
|
2.8854 |
-0.0000 |
0.7413 |
| H7 |
-1.2003 |
1.2337 |
1.1723 |
|
-1.1793 |
-1.2337 |
-1.1934 |
| H8 |
-0.4833 |
2.0295 |
-0.2569 |
|
-0.4877 |
-2.0295 |
0.2483 |
| H9 |
-2.0826 |
1.2414 |
-0.3864 |
|
-2.0891 |
-1.2414 |
0.3494 |
| H10 |
-0.4833 |
-2.0295 |
-0.2569 |
|
-0.4877 |
2.0295 |
0.2484 |
| H11 |
-1.2003 |
-1.2337 |
1.1723 |
|
-1.1793 |
1.2338 |
-1.1933 |
| H12 |
-2.0826 |
-1.2414 |
-0.3864 |
|
-2.0891 |
1.2414 |
0.3495 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| H1 |
|
0.9747 |
1.9133 |
2.8370 |
2.8370 |
1.5486 |
3.2005 |
2.8345 |
3.7922 |
2.8345 |
3.2005 |
3.7922 |
| O2 |
0.9747 |
| 2.8858 |
3.7200 |
3.7200 |
0.9640 |
3.9727 |
3.5799 |
4.7180 |
3.5799 |
3.9727 |
4.7180 |
| O3 |
1.9133 |
2.8858 |
|
1.4217 |
1.4217 |
3.3297 |
2.0873 |
2.0316 |
2.0839 |
2.0316 |
2.0873 |
2.0839 |
| C4 |
2.8370 |
3.7200 |
1.4217 |
| 2.3714 |
4.2298 |
1.0994 |
1.0916 |
1.0993 |
3.2889 |
2.6571 |
2.6639 |
| C5 |
2.8370 |
3.7200 |
1.4217 |
2.3714 |
| 4.2298 |
2.6571 |
3.2889 |
2.6639 |
1.0916 |
1.0994 |
1.0993 |
| H6 |
1.5486 |
0.9640 |
3.3297 |
4.2298 |
4.2298 |
| 4.6677 |
3.9673 |
5.1420 |
3.9673 |
4.6677 |
5.1420 |
| H7 |
3.2005 |
3.9727 |
2.0873 |
1.0994 |
2.6571 |
4.6677 |
| 1.7860 |
1.7911 |
3.6339 |
2.4675 |
3.0552 |
| H8 |
2.8345 |
3.5799 |
2.0316 |
1.0916 |
3.2889 |
3.9673 |
1.7860 |
| 1.7877 |
4.0589 |
3.6339 |
3.6432 |
| H9 |
3.7922 |
4.7180 |
2.0839 |
1.0993 |
2.6639 |
5.1420 |
1.7911 |
1.7877 |
| 3.6432 |
3.0552 |
2.4828 |
| H10 |
2.8345 |
3.5799 |
2.0316 |
3.2889 |
1.0916 |
3.9673 |
3.6339 |
4.0589 |
3.6432 |
| 1.7860 |
1.7877 |
| H11 |
3.2005 |
3.9727 |
2.0873 |
2.6571 |
1.0994 |
4.6677 |
2.4675 |
3.6339 |
3.0552 |
1.7860 |
| 1.7911 |
| H12 |
3.7922 |
4.7180 |
2.0839 |
2.6639 |
1.0993 |
5.1420 |
3.0552 |
3.6432 |
2.4828 |
1.7877 |
1.7911 |
|
Maximum atom distance is 5.1420Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
O3 |
C5 |
113.027 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H6 |
106.023 |
|
H1 |
O3 |
C4 |
115.790 |
|
H1 |
O3 |
C5 |
115.790 |
|
O2 |
H1 |
O3 |
175.201 |
|
O3 |
C4 |
H7 |
111.136 |
|
O3 |
C4 |
H8 |
107.141 |
|
O3 |
C4 |
H9 |
110.856 |
|
O3 |
C5 |
H10 |
107.141 |
|
O3 |
C5 |
H11 |
111.136 |
|
O3 |
C5 |
H12 |
110.856 |
|
H7 |
C4 |
H8 |
109.209 |
|
H7 |
C4 |
H9 |
109.094 |
|
H8 |
C4 |
H9 |
109.363 |
|
H10 |
C5 |
H11 |
109.209 |
|
H10 |
C5 |
H12 |
109.362 |
|
H11 |
C5 |
H12 |
109.094 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.