|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
1.6246 |
-0.0168 |
0.0336 |
| O2 |
2.5658 |
-0.0086 |
0.1266 |
| O3 |
-0.4159 |
-0.0043 |
-0.1599 |
| C4 |
-1.1284 |
1.1779 |
0.0368 |
| C5 |
-1.1637 |
-1.1640 |
0.0384 |
| H6 |
2.9174 |
-0.0219 |
-0.7452 |
| H7 |
-1.5120 |
1.2404 |
1.0515 |
| H8 |
-0.4535 |
2.0033 |
-0.1339 |
| H9 |
-1.9614 |
1.2522 |
-0.6570 |
| H10 |
-0.5143 |
-2.0097 |
-0.1320 |
| H11 |
-1.5484 |
-1.2140 |
1.0533 |
| H12 |
-1.9990 |
-1.2138 |
-0.6549 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| H1 |
|
0.9458 |
2.0496 |
3.0010 |
3.0150 |
1.5093 |
3.5291 |
2.9029 |
3.8661 |
2.9282 |
3.5413 |
3.8778 |
| O2 |
0.9458 |
| 2.9954 |
3.8810 |
3.9053 |
0.9402 |
4.3638 |
3.6375 |
4.7643 |
3.6822 |
4.3861 |
4.7855 |
| O3 |
2.0496 |
2.9954 |
|
1.3942 |
1.3941 |
3.3843 |
2.0538 |
2.0081 |
2.0529 |
2.0081 |
2.0538 |
2.0529 |
| C4 |
3.0010 |
3.8810 |
1.3942 |
| 2.3421 |
4.2917 |
1.0866 |
1.0798 |
1.0867 |
3.2506 |
2.6326 |
2.6375 |
| C5 |
3.0150 |
3.9053 |
1.3941 |
2.3421 |
| 4.3097 |
2.6323 |
3.2505 |
2.6378 |
1.0798 |
1.0866 |
1.0867 |
| H6 |
1.5093 |
0.9402 |
3.3843 |
4.2917 |
4.3097 |
| 4.9437 |
3.9797 |
5.0432 |
4.0130 |
4.9597 |
5.0596 |
| H7 |
3.5291 |
4.3638 |
2.0538 |
1.0866 |
2.6323 |
4.9437 |
| 1.7628 |
1.7666 |
3.5999 |
2.4546 |
3.0285 |
| H8 |
2.9029 |
3.6375 |
2.0081 |
1.0798 |
3.2505 |
3.9797 |
1.7628 |
| 1.7640 |
4.0135 |
3.5999 |
3.6069 |
| H9 |
3.8661 |
4.7643 |
2.0529 |
1.0867 |
2.6378 |
5.0432 |
1.7666 |
1.7640 |
| 3.6069 |
3.0295 |
2.4663 |
| H10 |
2.9282 |
3.6822 |
2.0081 |
3.2506 |
1.0798 |
4.0130 |
3.5999 |
4.0135 |
3.6069 |
| 1.7628 |
1.7638 |
| H11 |
3.5413 |
4.3861 |
2.0538 |
2.6326 |
1.0866 |
4.9597 |
2.4546 |
3.5999 |
3.0295 |
1.7628 |
| 1.7666 |
| H12 |
3.8778 |
4.7855 |
2.0529 |
2.6375 |
1.0867 |
5.0596 |
3.0285 |
3.6069 |
2.4663 |
1.7638 |
1.7666 |
|
Maximum atom distance is 5.0596Å
between atoms H6 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.