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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
HF_cp_opt/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.6220 |
-0.0000 |
0.0537 |
|
-1.6226 |
-0.0173 |
-0.0250 |
| O2 |
2.5708 |
0.0000 |
0.1305 |
|
-2.5725 |
-0.0271 |
-0.0850 |
| O3 |
-0.4204 |
-0.0001 |
-0.1869 |
|
0.4236 |
0.0036 |
0.1794 |
| C4 |
-1.1453 |
1.1707 |
0.0448 |
|
1.1317 |
1.1831 |
-0.0593 |
| C5 |
-1.1456 |
-1.1705 |
0.0449 |
|
1.1571 |
-1.1579 |
-0.0709 |
| H6 |
2.8919 |
-0.0012 |
-0.7601 |
|
-2.8777 |
-0.0359 |
0.8111 |
| H7 |
-1.4853 |
1.2258 |
1.0762 |
|
1.4528 |
1.2468 |
-1.0962 |
| H8 |
-0.4899 |
2.0068 |
-0.1545 |
|
0.4710 |
2.0112 |
0.1557 |
| H9 |
-2.0098 |
1.2327 |
-0.6121 |
|
2.0071 |
1.2514 |
0.5825 |
| H10 |
-0.4905 |
-2.0069 |
-0.1543 |
|
0.5145 |
-2.0022 |
0.1357 |
| H11 |
-1.4857 |
-1.2255 |
1.0763 |
|
1.4794 |
-1.2043 |
-1.1084 |
| H12 |
-2.0102 |
-1.2324 |
-0.6120 |
|
2.0338 |
-1.2135 |
0.5703 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| H1 |
|
0.9519 |
2.0565 |
3.0047 |
3.0050 |
1.5083 |
3.4934 |
2.9207 |
3.8927 |
2.9212 |
3.4936 |
3.8929 |
| O2 |
0.9519 |
| 3.0079 |
3.8970 |
3.8973 |
0.9467 |
4.3415 |
3.6709 |
4.8013 |
3.6715 |
4.3418 |
4.8016 |
| O3 |
2.0565 |
3.0079 |
|
1.3963 |
1.3963 |
3.3615 |
2.0572 |
2.0083 |
2.0559 |
2.0083 |
2.0572 |
2.0559 |
| C4 |
3.0047 |
3.8970 |
1.3963 |
| 2.3412 |
4.2801 |
1.0874 |
1.0810 |
1.0876 |
3.2504 |
2.6308 |
2.6370 |
| C5 |
3.0050 |
3.8973 |
1.3963 |
2.3412 |
| 4.2798 |
2.6308 |
3.2504 |
2.6370 |
1.0810 |
1.0874 |
1.0876 |
| H6 |
1.5083 |
0.9467 |
3.3615 |
4.2801 |
4.2798 |
| 4.9028 |
3.9793 |
5.0568 |
3.9787 |
4.9025 |
5.0565 |
| H7 |
3.4934 |
4.3415 |
2.0572 |
1.0874 |
2.6308 |
4.9028 |
| 1.7651 |
1.7679 |
3.5992 |
2.4512 |
3.0279 |
| H8 |
2.9207 |
3.6709 |
2.0083 |
1.0810 |
3.2504 |
3.9793 |
1.7651 |
| 1.7661 |
4.0137 |
3.5992 |
3.6074 |
| H9 |
3.8927 |
4.8013 |
2.0559 |
1.0876 |
2.6370 |
5.0568 |
1.7679 |
1.7661 |
| 3.6074 |
3.0279 |
2.4651 |
| H10 |
2.9212 |
3.6715 |
2.0083 |
3.2504 |
1.0810 |
3.9787 |
3.5992 |
4.0137 |
3.6074 |
| 1.7651 |
1.7661 |
| H11 |
3.4936 |
4.3418 |
2.0572 |
2.6308 |
1.0874 |
4.9025 |
2.4512 |
3.5992 |
3.0279 |
1.7651 |
| 1.7679 |
| H12 |
3.8929 |
4.8016 |
2.0559 |
2.6370 |
1.0876 |
5.0565 |
3.0279 |
3.6074 |
2.4651 |
1.7661 |
1.7679 |
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Maximum atom distance is 5.0568Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
O3 |
C5 |
113.928 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H6 |
105.200 |
|
H1 |
O3 |
C4 |
119.747 |
|
H1 |
O3 |
C5 |
119.764 |
|
O2 |
H1 |
O3 |
177.908 |
|
O3 |
C4 |
H7 |
111.238 |
|
O3 |
C4 |
H8 |
107.648 |
|
O3 |
C4 |
H9 |
111.120 |
|
O3 |
C5 |
H10 |
107.648 |
|
O3 |
C5 |
H11 |
111.238 |
|
O3 |
C5 |
H12 |
111.120 |
|
H7 |
C4 |
H8 |
108.980 |
|
H7 |
C4 |
H9 |
108.749 |
|
H8 |
C4 |
H9 |
109.058 |
|
H10 |
C5 |
H11 |
108.980 |
|
H10 |
C5 |
H12 |
109.058 |
|
H11 |
C5 |
H12 |
108.749 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.