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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
PBEPBEultrafine_cp_opt/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.4564 |
-0.0005 |
-0.0774 |
|
1.4543 |
-0.0005 |
-0.1106 |
| O2 |
2.4110 |
-0.0003 |
0.1700 |
|
2.4142 |
-0.0003 |
0.1149 |
| O3 |
-0.4499 |
-0.0001 |
-0.4102 |
|
-0.4591 |
-0.0001 |
-0.3998 |
| C4 |
-1.0593 |
1.1761 |
0.1067 |
|
-1.0566 |
1.1761 |
0.1308 |
| C5 |
-1.0606 |
-1.1756 |
0.1067 |
|
-1.0578 |
-1.1757 |
0.1309 |
| H6 |
2.8574 |
-0.0009 |
-0.6979 |
|
2.8407 |
-0.0008 |
-0.7629 |
| H7 |
-0.9865 |
1.2241 |
1.2132 |
|
-0.9586 |
1.2241 |
1.2354 |
| H8 |
-0.5228 |
2.0345 |
-0.3261 |
|
-0.5301 |
2.0344 |
-0.3141 |
| H9 |
-2.1302 |
1.2342 |
-0.1791 |
|
-2.1337 |
1.2341 |
-0.1304 |
| H10 |
-0.5249 |
-2.0346 |
-0.3260 |
|
-0.5322 |
-2.0346 |
-0.3140 |
| H11 |
-0.9878 |
-1.2237 |
1.2133 |
|
-0.9598 |
-1.2237 |
1.2355 |
| H12 |
-2.1315 |
-1.2325 |
-0.1790 |
|
-2.1350 |
-1.2326 |
-0.1303 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| H1 |
|
0.9861 |
1.9351 |
2.7834 |
2.7839 |
1.5323 |
3.0221 |
2.8496 |
3.7945 |
2.8504 |
3.0225 |
3.7949 |
| O2 |
0.9861 |
| 2.9191 |
3.6648 |
3.6656 |
0.9759 |
3.7590 |
3.6046 |
4.7189 |
3.6061 |
3.7598 |
4.7195 |
| O3 |
1.9351 |
2.9191 |
|
1.4220 |
1.4220 |
3.3198 |
2.1029 |
2.0376 |
2.0977 |
2.0376 |
2.1029 |
2.0977 |
| C4 |
2.7834 |
3.6648 |
1.4220 |
| 2.3517 |
4.1681 |
1.1100 |
1.1009 |
1.1098 |
3.2835 |
2.6436 |
2.6519 |
| C5 |
2.7839 |
3.6656 |
1.4220 |
2.3517 |
| 4.1687 |
2.6436 |
3.2835 |
2.6519 |
1.1009 |
1.1100 |
1.1098 |
| H6 |
1.5323 |
0.9759 |
3.3198 |
4.1681 |
4.1687 |
| 4.4641 |
3.9631 |
5.1643 |
3.9642 |
4.4647 |
5.1648 |
| H7 |
3.0221 |
3.7590 |
2.1029 |
1.1100 |
2.6436 |
4.4641 |
| 1.8003 |
1.8018 |
3.6334 |
2.4478 |
3.0470 |
| H8 |
2.8496 |
3.6046 |
2.0376 |
1.1009 |
3.2835 |
3.9631 |
1.8003 |
| 1.8016 |
4.0690 |
3.6334 |
3.6446 |
| H9 |
3.7945 |
4.7189 |
2.0977 |
1.1098 |
2.6519 |
5.1643 |
1.8018 |
1.8016 |
| 3.6446 |
3.0471 |
2.4667 |
| H10 |
2.8504 |
3.6061 |
2.0376 |
3.2835 |
1.1009 |
3.9642 |
3.6334 |
4.0690 |
3.6446 |
| 1.8004 |
1.8016 |
| H11 |
3.0225 |
3.7598 |
2.1029 |
2.6436 |
1.1100 |
4.4647 |
2.4478 |
3.6334 |
3.0471 |
1.8004 |
| 1.8018 |
| H12 |
3.7949 |
4.7195 |
2.0977 |
2.6519 |
1.1098 |
5.1648 |
3.0470 |
3.6446 |
2.4667 |
1.8016 |
1.8018 |
|
Maximum atom distance is 5.1648Å
between atoms H6 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
O3 |
C5 |
111.568 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H6 |
102.696 |
|
H1 |
O3 |
C4 |
111.094 |
|
H1 |
O3 |
C5 |
111.124 |
|
O2 |
H1 |
O3 |
175.377 |
|
O3 |
C4 |
H7 |
111.715 |
|
O3 |
C4 |
H8 |
107.047 |
|
O3 |
C4 |
H9 |
111.299 |
|
O3 |
C5 |
H10 |
107.047 |
|
O3 |
C5 |
H11 |
111.715 |
|
O3 |
C5 |
H12 |
111.299 |
|
H7 |
C4 |
H8 |
109.037 |
|
H7 |
C4 |
H9 |
108.526 |
|
H8 |
C4 |
H9 |
109.164 |
|
H10 |
C5 |
H11 |
109.037 |
|
H10 |
C5 |
H12 |
109.164 |
|
H11 |
C5 |
H12 |
108.525 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.