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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
MP2/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.5331 |
-0.3665 |
0.0766 |
|
1.5370 |
-0.3557 |
0.0422 |
| O2 |
2.4930 |
-0.2305 |
0.1376 |
|
2.4970 |
-0.2130 |
0.0837 |
| O3 |
-0.4263 |
-0.1011 |
-0.2145 |
|
-0.4300 |
-0.1031 |
-0.2060 |
| C4 |
-0.6750 |
1.2827 |
0.0342 |
|
-0.6833 |
1.2775 |
0.0555 |
| C5 |
-1.5344 |
-0.9500 |
0.0651 |
|
-1.5258 |
-0.9615 |
0.0922 |
| H6 |
2.8147 |
-0.3727 |
-0.7621 |
|
2.8006 |
-0.3480 |
-0.8234 |
| H7 |
-1.3938 |
1.4382 |
0.8471 |
|
-1.3858 |
1.4234 |
0.8843 |
| H8 |
0.2771 |
1.7326 |
0.3170 |
|
0.2713 |
1.7329 |
0.3206 |
| H9 |
-1.0533 |
1.7891 |
-0.8619 |
|
-1.0840 |
1.7860 |
-0.8296 |
| H10 |
-1.2160 |
-1.9630 |
-0.1751 |
|
-1.2053 |
-1.9708 |
-0.1603 |
| H11 |
-1.8274 |
-0.9051 |
1.1220 |
|
-1.7968 |
-0.9244 |
1.1552 |
| H12 |
-2.4119 |
-0.6960 |
-0.5438 |
|
-2.4178 |
-0.7107 |
-0.4967 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| H1 |
|
0.9714 |
1.9987 |
2.7563 |
3.1226 |
1.5317 |
3.5238 |
2.4580 |
3.4953 |
3.1890 |
3.5604 |
4.0071 |
| O2 |
0.9714 |
| 2.9434 |
3.5123 |
4.0918 |
0.9661 |
4.2889 |
2.9658 |
4.2016 |
4.1056 |
4.4822 |
4.9738 |
| O3 |
1.9987 |
2.9434 |
|
1.4277 |
1.4236 |
3.2982 |
2.1053 |
2.0347 |
2.0940 |
2.0228 |
2.0966 |
2.0988 |
| C4 |
2.7563 |
3.5123 |
1.4277 |
| 2.3926 |
3.9436 |
1.0962 |
1.0904 |
1.0966 |
3.2970 |
2.7014 |
2.6956 |
| C5 |
3.1226 |
4.0918 |
1.4236 |
2.3926 |
| 4.4646 |
2.5169 |
3.2468 |
2.9315 |
1.0886 |
1.0977 |
1.0978 |
| H6 |
1.5317 |
0.9661 |
3.2982 |
3.9436 |
4.4646 |
| 4.8560 |
3.4693 |
4.4322 |
4.3727 |
5.0381 |
5.2411 |
| H7 |
3.5238 |
4.2889 |
2.1053 |
1.0962 |
2.5169 |
4.8560 |
| 1.7775 |
1.7776 |
3.5559 |
2.3989 |
2.7434 |
| H8 |
2.4580 |
2.9658 |
2.0347 |
1.0904 |
3.2468 |
3.4693 |
1.7775 |
| 1.7785 |
4.0161 |
3.4691 |
3.7243 |
| H9 |
3.4953 |
4.2016 |
2.0940 |
1.0966 |
2.9315 |
4.4322 |
1.7776 |
1.7785 |
| 3.8179 |
3.4342 |
2.8501 |
| H10 |
3.1890 |
4.1056 |
2.0228 |
3.2970 |
1.0886 |
4.3727 |
3.5559 |
4.0161 |
3.8179 |
| 1.7819 |
1.7808 |
| H11 |
3.5604 |
4.4822 |
2.0966 |
2.7014 |
1.0977 |
5.0381 |
2.3989 |
3.4691 |
3.4342 |
1.7819 |
| 1.7777 |
| H12 |
4.0071 |
4.9738 |
2.0988 |
2.6956 |
1.0978 |
5.2411 |
2.7434 |
3.7243 |
2.8501 |
1.7808 |
1.7777 |
|
Maximum atom distance is 5.2411Å
between atoms H6 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
O3 |
C5 |
114.091 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H6 |
104.476 |
|
H1 |
O3 |
C4 |
105.907 |
|
H1 |
O3 |
C5 |
130.942 |
|
O2 |
H1 |
O3 |
163.599 |
|
O3 |
C4 |
H7 |
112.387 |
|
O3 |
C4 |
H8 |
107.040 |
|
O3 |
C4 |
H9 |
111.430 |
|
O3 |
C5 |
H10 |
106.491 |
|
O3 |
C5 |
H11 |
111.868 |
|
O3 |
C5 |
H12 |
112.040 |
|
H7 |
C4 |
H8 |
108.762 |
|
H7 |
C4 |
H9 |
108.317 |
|
H8 |
C4 |
H9 |
108.819 |
|
H10 |
C5 |
H11 |
109.181 |
|
H10 |
C5 |
H12 |
109.068 |
|
H11 |
C5 |
H12 |
108.130 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.