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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/6-311+G(3df,2pd)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.4285 |
-0.0001 |
-0.0929 |
|
1.4263 |
-0.0020 |
0.1225 |
| O2 |
-2.3749 |
-0.0001 |
0.1672 |
|
2.3779 |
-0.0031 |
-0.1178 |
| O3 |
0.4240 |
-0.0000 |
-0.3866 |
|
-0.4319 |
0.0004 |
0.3777 |
| C4 |
1.0530 |
-1.1798 |
0.0998 |
|
-1.0523 |
-1.1783 |
-0.1221 |
| C5 |
1.0528 |
1.1799 |
0.0997 |
|
-1.0489 |
1.1813 |
-0.1211 |
| H6 |
-2.8577 |
-0.0003 |
-0.6717 |
|
2.8432 |
-0.0043 |
0.7308 |
| H7 |
1.0256 |
-1.2216 |
1.2029 |
|
-1.0020 |
-1.2198 |
-1.2244 |
| H8 |
0.5005 |
-2.0342 |
-0.3071 |
|
-0.5094 |
-2.0336 |
0.2958 |
| H9 |
2.1042 |
-1.2308 |
-0.2341 |
|
-2.1102 |
-1.2281 |
0.1899 |
| H10 |
0.5000 |
2.0342 |
-0.3071 |
|
-0.5036 |
2.0347 |
0.2975 |
| H11 |
1.0253 |
1.2217 |
1.2029 |
|
-0.9985 |
1.2235 |
-1.2234 |
| H12 |
2.1039 |
1.2311 |
-0.2341 |
|
-2.1067 |
1.2338 |
0.1910 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| H1 |
|
0.9815 |
1.8756 |
2.7544 |
2.7543 |
1.5420 |
3.0321 |
2.8115 |
3.7436 |
2.8113 |
3.0320 |
3.7435 |
| O2 |
0.9815 |
| 2.8532 |
3.6259 |
3.6257 |
0.9679 |
3.7588 |
3.5540 |
4.6624 |
3.5536 |
3.7586 |
4.6623 |
| O3 |
1.8756 |
2.8532 |
|
1.4227 |
1.4227 |
3.2941 |
2.0930 |
2.0372 |
2.0883 |
2.0372 |
2.0930 |
2.0883 |
| C4 |
2.7544 |
3.6259 |
1.4227 |
| 2.3596 |
4.1570 |
1.1042 |
1.0958 |
1.1041 |
3.2864 |
2.6428 |
2.6510 |
| C5 |
2.7543 |
3.6257 |
1.4227 |
2.3596 |
| 4.1569 |
2.6429 |
3.2864 |
2.6510 |
1.0958 |
1.1042 |
1.1041 |
| H6 |
1.5420 |
0.9679 |
3.2941 |
4.1570 |
4.1569 |
| 4.4817 |
3.9430 |
5.1309 |
3.9429 |
4.4816 |
5.1308 |
| H7 |
3.0321 |
3.7588 |
2.0930 |
1.1042 |
2.6429 |
4.4817 |
| 1.7933 |
1.7968 |
3.6271 |
2.4433 |
3.0403 |
| H8 |
2.8115 |
3.5540 |
2.0372 |
1.0958 |
3.2864 |
3.9430 |
1.7933 |
| 1.7952 |
4.0684 |
3.6271 |
3.6384 |
| H9 |
3.7436 |
4.6624 |
2.0883 |
1.1041 |
2.6510 |
5.1309 |
1.7968 |
1.7952 |
| 3.6384 |
3.0403 |
2.4618 |
| H10 |
2.8113 |
3.5536 |
2.0372 |
3.2864 |
1.0958 |
3.9429 |
3.6271 |
4.0684 |
3.6384 |
| 1.7933 |
1.7952 |
| H11 |
3.0320 |
3.7586 |
2.0930 |
2.6428 |
1.1042 |
4.4816 |
2.4433 |
3.6271 |
3.0403 |
1.7933 |
| 1.7968 |
| H12 |
3.7435 |
4.6623 |
2.0883 |
2.6510 |
1.1041 |
5.1308 |
3.0403 |
3.6384 |
2.4618 |
1.7952 |
1.7968 |
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Maximum atom distance is 5.1309Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
O3 |
C5 |
112.050 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H6 |
104.557 |
|
H1 |
O3 |
C4 |
112.528 |
|
H1 |
O3 |
C5 |
112.521 |
|
O2 |
H1 |
O3 |
173.644 |
|
O3 |
C4 |
H7 |
111.218 |
|
O3 |
C4 |
H8 |
107.258 |
|
O3 |
C4 |
H9 |
110.847 |
|
O3 |
C5 |
H10 |
107.258 |
|
O3 |
C5 |
H11 |
111.218 |
|
O3 |
C5 |
H12 |
110.847 |
|
H7 |
C4 |
H8 |
109.198 |
|
H7 |
C4 |
H9 |
108.905 |
|
H8 |
C4 |
H9 |
109.377 |
|
H10 |
C5 |
H11 |
109.197 |
|
H10 |
C5 |
H12 |
109.377 |
|
H11 |
C5 |
H12 |
108.905 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.