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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/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.4357 |
-0.0001 |
-0.0819 |
|
1.4367 |
0.0150 |
0.0598 |
| O2 |
-2.3805 |
-0.0001 |
0.1622 |
|
2.3776 |
0.0276 |
-0.1988 |
| O3 |
0.4168 |
-0.0000 |
-0.3591 |
|
-0.4112 |
-0.0077 |
0.3655 |
| C4 |
1.0595 |
-1.1858 |
0.0924 |
|
-1.0478 |
-1.1966 |
-0.0866 |
| C5 |
1.0592 |
1.1859 |
0.0924 |
|
-1.0734 |
1.1749 |
-0.0657 |
| H6 |
-2.8694 |
-0.0002 |
-0.6688 |
|
2.8792 |
0.0257 |
0.6246 |
| H7 |
1.0752 |
-1.2333 |
1.1905 |
|
-1.0800 |
-1.2347 |
-1.1847 |
| H8 |
0.4868 |
-2.0300 |
-0.2960 |
|
-0.4600 |
-2.0378 |
0.2855 |
| H9 |
2.0899 |
-1.2390 |
-0.2863 |
|
-2.0716 |
-1.2645 |
0.3074 |
| H10 |
0.4864 |
2.0300 |
-0.2960 |
|
-0.5039 |
2.0219 |
0.3213 |
| H11 |
1.0750 |
1.2334 |
1.1905 |
|
-1.1066 |
1.2317 |
-1.1629 |
| H12 |
2.0897 |
1.2393 |
-0.2863 |
|
-2.0984 |
1.2136 |
0.3293 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| H1 |
|
0.9759 |
1.8731 |
2.7680 |
2.7679 |
1.5492 |
3.0732 |
2.8040 |
3.7425 |
2.8038 |
3.0731 |
3.7425 |
| O2 |
0.9759 |
| 2.8455 |
3.6393 |
3.6391 |
0.9641 |
3.8106 |
3.5430 |
4.6606 |
3.5427 |
3.8104 |
4.6605 |
| O3 |
1.8731 |
2.8455 |
|
1.4223 |
1.4223 |
3.3007 |
2.0871 |
2.0322 |
2.0832 |
2.0322 |
2.0871 |
2.0832 |
| C4 |
2.7680 |
3.6393 |
1.4223 |
| 2.3717 |
4.1738 |
1.0992 |
1.0915 |
1.0991 |
3.2895 |
2.6568 |
2.6620 |
| C5 |
2.7679 |
3.6391 |
1.4223 |
2.3717 |
| 4.1737 |
2.6568 |
3.2895 |
2.6620 |
1.0915 |
1.0992 |
1.0991 |
| H6 |
1.5492 |
0.9641 |
3.3007 |
4.1738 |
4.1737 |
| 4.5318 |
3.9399 |
5.1260 |
3.9398 |
4.5317 |
5.1259 |
| H7 |
3.0732 |
3.8106 |
2.0871 |
1.0992 |
2.6568 |
4.5318 |
| 1.7862 |
1.7918 |
3.6339 |
2.4667 |
3.0535 |
| H8 |
2.8040 |
3.5430 |
2.0322 |
1.0915 |
3.2895 |
3.9399 |
1.7862 |
| 1.7876 |
4.0600 |
3.6339 |
3.6411 |
| H9 |
3.7425 |
4.6606 |
2.0832 |
1.0991 |
2.6620 |
5.1260 |
1.7918 |
1.7876 |
| 3.6411 |
3.0535 |
2.4783 |
| H10 |
2.8038 |
3.5427 |
2.0322 |
3.2895 |
1.0915 |
3.9398 |
3.6339 |
4.0600 |
3.6411 |
| 1.7862 |
1.7876 |
| H11 |
3.0731 |
3.8104 |
2.0871 |
2.6568 |
1.0992 |
4.5317 |
2.4667 |
3.6339 |
3.0535 |
1.7862 |
| 1.7918 |
| H12 |
3.7425 |
4.6605 |
2.0832 |
2.6620 |
1.0991 |
5.1259 |
3.0535 |
3.6411 |
2.4783 |
1.7876 |
1.7918 |
|
Maximum atom distance is 5.1260Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
O3 |
C5 |
112.971 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H6 |
105.978 |
|
H1 |
O3 |
C4 |
113.568 |
|
H1 |
O3 |
C5 |
113.562 |
|
O2 |
H1 |
O3 |
174.025 |
|
O3 |
C4 |
H7 |
111.078 |
|
O3 |
C4 |
H8 |
107.145 |
|
O3 |
C4 |
H9 |
110.767 |
|
O3 |
C5 |
H10 |
107.145 |
|
O3 |
C5 |
H11 |
111.078 |
|
O3 |
C5 |
H12 |
110.767 |
|
H7 |
C4 |
H8 |
109.243 |
|
H7 |
C4 |
H9 |
109.188 |
|
H8 |
C4 |
H9 |
109.377 |
|
H10 |
C5 |
H11 |
109.243 |
|
H10 |
C5 |
H12 |
109.378 |
|
H11 |
C5 |
H12 |
109.188 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.