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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_cp_opt/aug-cc-pVTZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
H1 |
1.4906 |
-0.0000 |
-0.0515 |
|
1.4892 |
-0.0000 |
-0.0829 |
O2 |
2.4404 |
-0.0000 |
0.1532 |
|
2.4431 |
-0.0000 |
0.1018 |
O3 |
-0.3990 |
-0.0000 |
-0.2885 |
|
-0.4050 |
-0.0000 |
-0.2800 |
C4 |
-1.0930 |
1.1827 |
0.0720 |
|
-1.0913 |
1.1827 |
0.0950 |
C5 |
-1.0931 |
-1.1827 |
0.0720 |
|
-1.0913 |
-1.1827 |
0.0950 |
H6 |
2.8854 |
-0.0000 |
-0.6982 |
|
2.8701 |
-0.0000 |
-0.7587 |
H7 |
-1.2585 |
1.2292 |
1.1536 |
|
-1.2340 |
1.2292 |
1.1798 |
H8 |
-0.4765 |
2.0254 |
-0.2316 |
|
-0.4813 |
2.0254 |
-0.2215 |
H9 |
-2.0602 |
1.2388 |
-0.4384 |
|
-2.0690 |
1.2388 |
-0.3950 |
H10 |
-0.4766 |
-2.0254 |
-0.2316 |
|
-0.4814 |
-2.0254 |
-0.2215 |
H11 |
-1.2586 |
-1.2291 |
1.1536 |
|
-1.2340 |
-1.2291 |
1.1798 |
H12 |
-2.0603 |
-1.2387 |
-0.4384 |
|
-2.0691 |
-1.2387 |
-0.3949 |
Atom - Atom Distances (Å)
|
H1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H1 |
|
0.9716 |
1.9045 |
2.8442 |
2.8442 |
1.5374 |
3.2436 |
2.8292 |
3.7806 |
2.8293 |
3.2437 |
3.7806 |
O2 |
0.9716 |
| 2.8736 |
3.7270 |
3.7271 |
0.9607 |
4.0242 |
3.5720 |
4.7054 |
3.5721 |
4.0242 |
4.7054 |
O3 |
1.9045 |
2.8736 |
|
1.4179 |
1.4179 |
3.3099 |
2.0807 |
2.0277 |
2.0777 |
2.0277 |
2.0807 |
2.0777 |
C4 |
2.8442 |
3.7270 |
1.4179 |
| 2.3654 |
4.2214 |
1.0951 |
1.0874 |
1.0951 |
3.2809 |
2.6484 |
2.6569 |
C5 |
2.8442 |
3.7271 |
1.4179 |
2.3654 |
| 4.2214 |
2.6484 |
3.2809 |
2.6569 |
1.0874 |
1.0951 |
1.0951 |
H6 |
1.5374 |
0.9607 |
3.3099 |
4.2214 |
4.2214 |
| 4.7024 |
3.9526 |
5.1051 |
3.9526 |
4.7024 |
5.1051 |
H7 |
3.2436 |
4.0242 |
2.0807 |
1.0951 |
2.6484 |
4.7024 |
| 1.7788 |
1.7825 |
3.6225 |
2.4583 |
3.0443 |
H8 |
2.8292 |
3.5720 |
2.0277 |
1.0874 |
3.2809 |
3.9526 |
1.7788 |
| 1.7804 |
4.0509 |
3.6225 |
3.6340 |
H9 |
3.7806 |
4.7054 |
2.0777 |
1.0951 |
2.6569 |
5.1051 |
1.7825 |
1.7804 |
| 3.6340 |
3.0443 |
2.4775 |
H10 |
2.8293 |
3.5721 |
2.0277 |
3.2809 |
1.0874 |
3.9526 |
3.6225 |
4.0509 |
3.6340 |
| 1.7788 |
1.7804 |
H11 |
3.2437 |
4.0242 |
2.0807 |
2.6484 |
1.0951 |
4.7024 |
2.4583 |
3.6225 |
3.0443 |
1.7788 |
| 1.7825 |
H12 |
3.7806 |
4.7054 |
2.0777 |
2.6569 |
1.0951 |
5.1051 |
3.0443 |
3.6340 |
2.4775 |
1.7804 |
1.7825 |
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Maximum atom distance is 5.1051Å
between atoms H6 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C4 |
O3 |
C5 |
113.049 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
O2 |
H6 |
105.430 |
|
H1 |
O3 |
C4 |
117.003 |
H1 |
O3 |
C5 |
117.005 |
|
O2 |
H1 |
O3 |
174.982 |
O3 |
C4 |
H7 |
111.128 |
|
O3 |
C4 |
H8 |
107.335 |
O3 |
C4 |
H9 |
110.887 |
|
O3 |
C5 |
H10 |
107.335 |
O3 |
C5 |
H11 |
111.128 |
|
O3 |
C5 |
H12 |
110.887 |
H7 |
C4 |
H8 |
109.181 |
|
H7 |
C4 |
H9 |
108.947 |
H8 |
C4 |
H9 |
109.324 |
|
H10 |
C5 |
H11 |
109.181 |
H10 |
C5 |
H12 |
109.324 |
|
H11 |
C5 |
H12 |
108.947 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.