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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
HF/6-311+G(3df,2pd)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.6143 |
-0.0111 |
0.0290 |
|
1.6146 |
-0.0110 |
0.0028 |
| O2 |
2.5540 |
-0.0056 |
0.1304 |
|
2.5558 |
-0.0055 |
0.0890 |
| O3 |
-0.4202 |
-0.0027 |
-0.1861 |
|
-0.4232 |
-0.0027 |
-0.1792 |
| C4 |
-1.1273 |
1.1746 |
0.0440 |
|
-1.1265 |
1.1745 |
0.0626 |
| C5 |
-1.1504 |
-1.1656 |
0.0451 |
|
-1.1495 |
-1.1657 |
0.0635 |
| H6 |
2.9121 |
-0.0143 |
-0.7378 |
|
2.8998 |
-0.0139 |
-0.7850 |
| H7 |
-1.4653 |
1.2343 |
1.0747 |
|
-1.4477 |
1.2340 |
1.0986 |
| H8 |
-0.4649 |
2.0032 |
-0.1556 |
|
-0.4675 |
2.0032 |
-0.1475 |
| H9 |
-1.9908 |
1.2462 |
-0.6114 |
|
-2.0006 |
1.2462 |
-0.5787 |
| H10 |
-0.5048 |
-2.0073 |
-0.1547 |
|
-0.5072 |
-2.0073 |
-0.1470 |
| H11 |
-1.4887 |
-1.2181 |
1.0760 |
|
-1.4710 |
-1.2185 |
1.0997 |
| H12 |
-2.0157 |
-1.2203 |
-0.6096 |
|
-2.0252 |
-1.2203 |
-0.5771 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| H1 |
|
0.9452 |
2.0459 |
2.9871 |
2.9961 |
1.5074 |
3.4826 |
2.9008 |
3.8714 |
2.9171 |
3.4903 |
3.8790 |
| O2 |
0.9452 |
| 2.9911 |
3.8669 |
3.8827 |
0.9393 |
4.3109 |
3.6375 |
4.7721 |
3.6667 |
4.3253 |
4.7859 |
| O3 |
2.0459 |
2.9911 |
|
1.3925 |
1.3924 |
3.3778 |
2.0523 |
2.0066 |
2.0512 |
2.0066 |
2.0523 |
2.0512 |
| C4 |
2.9871 |
3.8669 |
1.3925 |
| 2.3403 |
4.2828 |
1.0863 |
1.0794 |
1.0864 |
3.2483 |
2.6308 |
2.6367 |
| C5 |
2.9961 |
3.8827 |
1.3924 |
2.3403 |
| 4.2945 |
2.6303 |
3.2483 |
2.6370 |
1.0795 |
1.0863 |
1.0864 |
| H6 |
1.5074 |
0.9393 |
3.3778 |
4.2828 |
4.2945 |
| 4.8996 |
3.9766 |
5.0640 |
3.9985 |
4.9098 |
5.0748 |
| H7 |
3.4826 |
4.3109 |
2.0523 |
1.0863 |
2.6303 |
4.8996 |
| 1.7622 |
1.7661 |
3.5975 |
2.4526 |
3.0274 |
| H8 |
2.9008 |
3.6375 |
2.0066 |
1.0794 |
3.2483 |
3.9766 |
1.7622 |
| 1.7633 |
4.0107 |
3.5975 |
3.6058 |
| H9 |
3.8714 |
4.7721 |
2.0512 |
1.0864 |
2.6370 |
5.0640 |
1.7661 |
1.7633 |
| 3.6058 |
3.0286 |
2.4666 |
| H10 |
2.9171 |
3.6667 |
2.0066 |
3.2483 |
1.0795 |
3.9985 |
3.5975 |
4.0107 |
3.6058 |
| 1.7622 |
1.7632 |
| H11 |
3.4903 |
4.3253 |
2.0523 |
2.6308 |
1.0863 |
4.9098 |
2.4526 |
3.5975 |
3.0286 |
1.7622 |
| 1.7661 |
| H12 |
3.8790 |
4.7859 |
2.0512 |
2.6367 |
1.0864 |
5.0748 |
3.0274 |
3.6058 |
2.4666 |
1.7632 |
1.7661 |
|
Maximum atom distance is 5.0748Å
between atoms H6 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
O3 |
C5 |
114.354 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H6 |
106.247 |
|
H1 |
O3 |
C4 |
119.411 |
|
H1 |
O3 |
C5 |
120.039 |
|
O2 |
H1 |
O3 |
179.418 |
|
O3 |
C4 |
H7 |
111.176 |
|
O3 |
C4 |
H8 |
107.868 |
|
O3 |
C4 |
H9 |
111.075 |
|
O3 |
C5 |
H10 |
107.873 |
|
O3 |
C5 |
H11 |
111.179 |
|
O3 |
C5 |
H12 |
111.080 |
|
H7 |
C4 |
H8 |
108.914 |
|
H7 |
C4 |
H9 |
108.754 |
|
H8 |
C4 |
H9 |
109.004 |
|
H10 |
C5 |
H11 |
108.912 |
|
H10 |
C5 |
H12 |
108.996 |
|
H11 |
C5 |
H12 |
108.751 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.