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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/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.4652 |
-0.5378 |
0.1126 |
|
1.4672 |
-0.5377 |
0.0829 |
| O2 |
2.4051 |
-0.3032 |
0.1302 |
|
2.4072 |
-0.3031 |
0.0813 |
| O3 |
-0.4169 |
-0.1573 |
-0.1685 |
|
-0.4202 |
-0.1574 |
-0.1601 |
| C4 |
-0.4622 |
1.2441 |
0.0196 |
|
-0.4618 |
1.2441 |
0.0290 |
| C5 |
-1.6573 |
-0.7898 |
0.0535 |
|
-1.6559 |
-0.7899 |
0.0871 |
| H6 |
2.6839 |
-0.4262 |
-0.7819 |
|
2.6675 |
-0.4261 |
-0.8362 |
| H7 |
-0.8314 |
1.5017 |
1.0236 |
|
-0.8105 |
1.5017 |
1.0403 |
| H8 |
0.5618 |
1.6050 |
-0.0890 |
|
0.5598 |
1.6050 |
-0.1004 |
| H9 |
-1.1127 |
1.7255 |
-0.7258 |
|
-1.1272 |
1.7254 |
-0.7030 |
| H10 |
-1.5146 |
-1.8601 |
-0.1122 |
|
-1.5165 |
-1.8601 |
-0.0815 |
| H11 |
-2.0139 |
-0.6301 |
1.0823 |
|
-1.9915 |
-0.6302 |
1.1230 |
| H12 |
-2.4263 |
-0.4194 |
-0.6412 |
|
-2.4388 |
-0.4195 |
-0.5918 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| H1 |
|
0.9688 |
1.9407 |
2.6266 |
3.1333 |
1.5159 |
3.2037 |
2.3342 |
3.5314 |
3.2678 |
3.6129 |
3.9656 |
| O2 |
0.9688 |
| 2.8415 |
3.2600 |
4.0922 |
0.9617 |
3.8119 |
2.6622 |
4.1500 |
4.2245 |
4.5322 |
4.8939 |
| O3 |
1.9407 |
2.8415 |
|
1.4148 |
1.4100 |
3.1723 |
2.0846 |
2.0174 |
2.0832 |
2.0267 |
2.0829 |
2.0808 |
| C4 |
2.6266 |
3.2600 |
1.4148 |
| 2.3593 |
3.6511 |
1.1003 |
1.0912 |
1.1002 |
3.2804 |
2.6551 |
2.6574 |
| C5 |
3.1333 |
4.0922 |
1.4100 |
2.3593 |
| 4.4358 |
2.6219 |
3.2680 |
2.6890 |
1.0923 |
1.1006 |
1.1005 |
| H6 |
1.5159 |
0.9617 |
3.1723 |
3.6511 |
4.4358 |
| 4.3970 |
3.0181 |
4.3642 |
4.4869 |
5.0583 |
5.1121 |
| H7 |
3.2037 |
3.8119 |
2.0846 |
1.1003 |
2.6219 |
4.3970 |
| 1.7859 |
1.7860 |
3.6136 |
2.4385 |
3.0010 |
| H8 |
2.3342 |
2.6622 |
2.0174 |
1.0912 |
3.2680 |
3.0181 |
1.7859 |
| 1.7955 |
4.0396 |
3.6058 |
3.6513 |
| H9 |
3.5314 |
4.1500 |
2.0832 |
1.1002 |
2.6890 |
4.3642 |
1.7860 |
1.7955 |
| 3.6598 |
3.1033 |
2.5166 |
| H10 |
3.2678 |
4.2245 |
2.0267 |
3.2804 |
1.0923 |
4.4869 |
3.6136 |
4.0396 |
3.6598 |
| 1.7858 |
1.7851 |
| H11 |
3.6129 |
4.5322 |
2.0829 |
2.6551 |
1.1006 |
5.0583 |
2.4385 |
3.6058 |
3.1033 |
1.7858 |
| 1.7847 |
| H12 |
3.9656 |
4.8939 |
2.0808 |
2.6574 |
1.1005 |
5.1121 |
3.0010 |
3.6513 |
2.5166 |
1.7851 |
1.7847 |
|
Maximum atom distance is 5.1121Å
between atoms H6 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
O3 |
C5 |
113.280 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H6 |
103.483 |
|
H1 |
O3 |
C4 |
101.887 |
|
H1 |
O3 |
C5 |
137.943 |
|
O2 |
H1 |
O3 |
153.636 |
|
O3 |
C4 |
H7 |
111.348 |
|
O3 |
C4 |
H8 |
106.517 |
|
O3 |
C4 |
H9 |
111.237 |
|
O3 |
C5 |
H10 |
107.498 |
|
O3 |
C5 |
H11 |
111.537 |
|
O3 |
C5 |
H12 |
111.367 |
|
H7 |
C4 |
H8 |
109.166 |
|
H7 |
C4 |
H9 |
108.511 |
|
H8 |
C4 |
H9 |
110.037 |
|
H10 |
C5 |
H11 |
109.047 |
|
H10 |
C5 |
H12 |
108.987 |
|
H11 |
C5 |
H12 |
108.353 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.