|
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/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.4608 |
-0.0205 |
-0.0017 |
|
-1.4604 |
-0.0205 |
0.0349 |
| O2 |
-2.4302 |
-0.0252 |
0.1550 |
|
-2.4255 |
-0.0253 |
0.2158 |
| O3 |
0.3869 |
-0.0078 |
-0.2999 |
|
0.3792 |
-0.0078 |
-0.3094 |
| C4 |
1.1250 |
-1.1655 |
0.0753 |
|
1.1266 |
-1.1655 |
0.0471 |
| C5 |
1.0503 |
1.1955 |
0.0733 |
|
1.0518 |
1.1955 |
0.0470 |
| H6 |
-2.8170 |
-0.0191 |
-0.7334 |
|
-2.8344 |
-0.0191 |
-0.6627 |
| H7 |
1.2863 |
-1.2006 |
1.1674 |
|
1.3151 |
-1.2007 |
1.1348 |
| H8 |
0.5364 |
-2.0377 |
-0.2313 |
|
0.5304 |
-2.0376 |
-0.2447 |
| H9 |
2.1059 |
-1.1882 |
-0.4314 |
|
2.0944 |
-1.1882 |
-0.4840 |
| H10 |
0.4077 |
2.0280 |
-0.2356 |
|
0.4016 |
2.0280 |
-0.2456 |
| H11 |
1.2079 |
1.2430 |
1.1655 |
|
1.2367 |
1.2430 |
1.1349 |
| H12 |
2.0283 |
1.2792 |
-0.4326 |
|
2.0168 |
1.2793 |
-0.4832 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| H1 |
|
0.9819 |
1.8716 |
2.8291 |
2.7910 |
1.5410 |
3.2104 |
2.8479 |
3.7775 |
2.7825 |
3.1750 |
3.7482 |
| O2 |
0.9819 |
| 2.8536 |
3.7344 |
3.6892 |
0.9690 |
4.0273 |
3.6055 |
4.7193 |
3.5244 |
3.9831 |
4.6824 |
| O3 |
1.8716 |
2.8536 |
|
1.4233 |
1.4238 |
3.2330 |
2.0940 |
2.0365 |
2.0894 |
2.0369 |
2.0942 |
2.0901 |
| C4 |
2.8291 |
3.7344 |
1.4233 |
| 2.3622 |
4.1842 |
1.1045 |
1.0960 |
1.1042 |
3.2878 |
2.6450 |
2.6553 |
| C5 |
2.7910 |
3.6892 |
1.4238 |
2.3622 |
| 4.1330 |
2.6447 |
3.2879 |
2.6554 |
1.0961 |
1.1046 |
1.1043 |
| H6 |
1.5410 |
0.9690 |
3.2330 |
4.1842 |
4.1330 |
| 4.6740 |
3.9461 |
5.0688 |
3.8519 |
4.6258 |
5.0252 |
| H7 |
3.2104 |
4.0273 |
2.0940 |
1.1045 |
2.6447 |
4.6740 |
| 1.7943 |
1.7966 |
3.6283 |
2.4449 |
3.0431 |
| H8 |
2.8479 |
3.6055 |
2.0365 |
1.0960 |
3.2879 |
3.9461 |
1.7943 |
| 1.7958 |
4.0677 |
3.6283 |
3.6425 |
| H9 |
3.7775 |
4.7193 |
2.0894 |
1.1042 |
2.6554 |
5.0688 |
1.7966 |
1.7958 |
| 3.6423 |
3.0442 |
2.4687 |
| H10 |
2.7825 |
3.5244 |
2.0369 |
3.2878 |
1.0961 |
3.8519 |
3.6283 |
4.0677 |
3.6423 |
| 1.7943 |
1.7961 |
| H11 |
3.1750 |
3.9831 |
2.0942 |
2.6450 |
1.1046 |
4.6258 |
2.4449 |
3.6283 |
3.0442 |
1.7943 |
| 1.7967 |
| H12 |
3.7482 |
4.6824 |
2.0901 |
2.6553 |
1.1043 |
5.0252 |
3.0431 |
3.6425 |
2.4687 |
1.7961 |
1.7967 |
|
Maximum atom distance is 5.0688Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
O3 |
C5 |
112.127 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H6 |
104.341 |
|
H1 |
O3 |
C4 |
117.677 |
|
H1 |
O3 |
C5 |
115.084 |
|
O2 |
H1 |
O3 |
179.888 |
|
O3 |
C4 |
H7 |
111.241 |
|
O3 |
C4 |
H8 |
107.155 |
|
O3 |
C4 |
H9 |
110.884 |
|
O3 |
C5 |
H10 |
107.151 |
|
O3 |
C5 |
H11 |
111.220 |
|
O3 |
C5 |
H12 |
110.897 |
|
H7 |
C4 |
H8 |
109.253 |
|
H7 |
C4 |
H9 |
108.864 |
|
H8 |
C4 |
H9 |
109.407 |
|
H10 |
C5 |
H11 |
109.245 |
|
H10 |
C5 |
H12 |
109.426 |
|
H11 |
C5 |
H12 |
108.864 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.