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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
MP2_cp/6-31+G**
Point group is C1
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
H1 |
-1.4047 |
-0.0012 |
-0.1276 |
O2 |
-2.3320 |
-0.0019 |
0.1696 |
O3 |
0.4336 |
-0.0001 |
-0.4214 |
C4 |
1.0346 |
-1.1789 |
0.1116 |
C5 |
1.0310 |
1.1803 |
0.1118 |
H6 |
-2.8621 |
0.0030 |
-0.6340 |
H7 |
0.9187 |
-1.2136 |
1.1982 |
H8 |
0.5214 |
-2.0242 |
-0.3372 |
H9 |
2.0970 |
-1.2133 |
-0.1433 |
H10 |
0.5146 |
2.0239 |
-0.3364 |
H11 |
0.9155 |
1.2144 |
1.1984 |
H12 |
2.0930 |
1.2185 |
-0.1439 |
Atom - Atom Distances (Å)
|
H1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H1 |
|
0.9737 |
1.8617 |
2.7193 |
2.7177 |
1.5429 |
2.9369 |
2.8011 |
3.7055 |
2.7979 |
2.9359 |
3.7043 |
O2 |
0.9737 |
| 2.8280 |
3.5669 |
3.5652 |
0.9627 |
3.6184 |
3.5339 |
4.6023 |
3.5303 |
3.6172 |
4.6009 |
O3 |
1.8617 |
2.8280 |
|
1.4265 |
1.4264 |
3.3025 |
2.0811 |
2.0277 |
2.0775 |
2.0275 |
2.0812 |
2.0774 |
C4 |
2.7193 |
3.5669 |
1.4265 |
| 2.3591 |
4.1397 |
1.0933 |
1.0860 |
1.0930 |
3.2755 |
2.6312 |
2.6330 |
C5 |
2.7177 |
3.5652 |
1.4264 |
2.3591 |
| 4.1350 |
2.6312 |
3.2756 |
2.6325 |
1.0860 |
1.0933 |
1.0930 |
H6 |
1.5429 |
0.9627 |
3.3025 |
4.1397 |
4.1350 |
| 4.3739 |
3.9555 |
5.1296 |
3.9465 |
4.3699 |
5.1255 |
H7 |
2.9369 |
3.6184 |
2.0811 |
1.0933 |
2.6312 |
4.3739 |
| 1.7811 |
1.7855 |
3.6055 |
2.4280 |
3.0158 |
H8 |
2.8011 |
3.5339 |
2.0277 |
1.0860 |
3.2756 |
3.9555 |
1.7811 |
| 1.7826 |
4.0481 |
3.6058 |
3.6086 |
H9 |
3.7055 |
4.6023 |
2.0775 |
1.0930 |
2.6325 |
5.1296 |
1.7855 |
1.7826 |
| 3.6084 |
3.0149 |
2.4318 |
H10 |
2.7979 |
3.5303 |
2.0275 |
3.2755 |
1.0860 |
3.9465 |
3.6055 |
4.0481 |
3.6084 |
| 1.7809 |
1.7825 |
H11 |
2.9359 |
3.6172 |
2.0812 |
2.6312 |
1.0933 |
4.3699 |
2.4280 |
3.6058 |
3.0149 |
1.7809 |
| 1.7855 |
H12 |
3.7043 |
4.6009 |
2.0774 |
2.6330 |
1.0930 |
5.1255 |
3.0158 |
3.6086 |
2.4318 |
1.7825 |
1.7855 |
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Maximum atom distance is 5.1296Å
between atoms H6 and H9.
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.