|
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
PBEPBEultrafine_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 |
-1.4427 |
-0.0000 |
-0.0899 |
|
-1.4444 |
-0.0000 |
-0.0556 |
| O2 |
-2.3915 |
-0.0000 |
0.1656 |
|
-2.3869 |
-0.0000 |
0.2223 |
| O3 |
0.4142 |
-0.0000 |
-0.3662 |
|
0.4054 |
-0.0000 |
-0.3759 |
| C4 |
1.0645 |
-1.1811 |
0.0937 |
|
1.0665 |
-1.1811 |
0.0684 |
| C5 |
1.0645 |
1.1811 |
0.0937 |
|
1.0664 |
1.1811 |
0.0684 |
| H6 |
-2.8709 |
-0.0000 |
-0.6766 |
|
-2.8861 |
-0.0000 |
-0.6083 |
| H7 |
1.0847 |
-1.2222 |
1.1973 |
|
1.1128 |
-1.2222 |
1.1712 |
| H8 |
0.4939 |
-2.0352 |
-0.2889 |
|
0.4869 |
-2.0352 |
-0.3005 |
| H9 |
2.1004 |
-1.2324 |
-0.2854 |
|
2.0931 |
-1.2324 |
-0.3351 |
| H10 |
0.4938 |
2.0352 |
-0.2889 |
|
0.4868 |
2.0352 |
-0.3005 |
| H11 |
1.0846 |
1.2222 |
1.1972 |
|
1.1127 |
1.2222 |
1.1712 |
| H12 |
2.1004 |
1.2325 |
-0.2854 |
|
2.0930 |
1.2325 |
-0.3351 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| H1 |
|
0.9826 |
1.8773 |
2.7775 |
2.7775 |
1.5441 |
3.0883 |
2.8163 |
3.7564 |
2.8163 |
3.0883 |
3.7564 |
| O2 |
0.9826 |
| 2.8556 |
3.6530 |
3.6529 |
0.9691 |
3.8264 |
3.5600 |
4.6797 |
3.5600 |
3.8264 |
4.6797 |
| O3 |
1.8773 |
2.8556 |
|
1.4246 |
1.4246 |
3.2997 |
2.0946 |
2.0382 |
2.0902 |
2.0382 |
2.0946 |
2.0902 |
| C4 |
2.7775 |
3.6530 |
1.4246 |
| 2.3622 |
4.1804 |
1.1045 |
1.0961 |
1.1043 |
3.2888 |
2.6446 |
2.6537 |
| C5 |
2.7775 |
3.6529 |
1.4246 |
2.3622 |
| 4.1804 |
2.6446 |
3.2888 |
2.6537 |
1.0961 |
1.1045 |
1.1043 |
| H6 |
1.5441 |
0.9691 |
3.2997 |
4.1804 |
4.1804 |
| 4.5444 |
3.9515 |
5.1367 |
3.9514 |
4.5444 |
5.1367 |
| H7 |
3.0883 |
3.8264 |
2.0946 |
1.1045 |
2.6446 |
4.5444 |
| 1.7940 |
1.7972 |
3.6288 |
2.4444 |
3.0422 |
| H8 |
2.8163 |
3.5600 |
2.0382 |
1.0961 |
3.2888 |
3.9515 |
1.7940 |
| 1.7959 |
4.0703 |
3.6288 |
3.6412 |
| H9 |
3.7564 |
4.6797 |
2.0902 |
1.1043 |
2.6537 |
5.1367 |
1.7972 |
1.7959 |
| 3.6412 |
3.0422 |
2.4649 |
| H10 |
2.8163 |
3.5600 |
2.0382 |
3.2888 |
1.0961 |
3.9514 |
3.6288 |
4.0703 |
3.6412 |
| 1.7940 |
1.7959 |
| H11 |
3.0883 |
3.8264 |
2.0946 |
2.6446 |
1.1045 |
4.5444 |
2.4444 |
3.6288 |
3.0422 |
1.7940 |
| 1.7972 |
| H12 |
3.7564 |
4.6797 |
2.0902 |
2.6537 |
1.1043 |
5.1367 |
3.0422 |
3.6412 |
2.4649 |
1.7959 |
1.7972 |
|
Maximum atom distance is 5.1367Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
O3 |
C5 |
112.010 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H6 |
104.580 |
|
H1 |
O3 |
C4 |
113.831 |
|
H1 |
O3 |
C5 |
113.830 |
|
O2 |
H1 |
O3 |
173.392 |
|
O3 |
C4 |
H7 |
111.204 |
|
O3 |
C4 |
H8 |
107.197 |
|
O3 |
C4 |
H9 |
110.852 |
|
O3 |
C5 |
H10 |
107.197 |
|
O3 |
C5 |
H11 |
111.204 |
|
O3 |
C5 |
H12 |
110.852 |
|
H7 |
C4 |
H8 |
109.225 |
|
H7 |
C4 |
H9 |
108.916 |
|
H8 |
C4 |
H9 |
109.409 |
|
H10 |
C5 |
H11 |
109.225 |
|
H10 |
C5 |
H12 |
109.409 |
|
H11 |
C5 |
H12 |
108.916 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.