|
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
PBEPBE/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.3892 |
-0.0058 |
-0.1207 |
|
1.3909 |
0.0094 |
0.0980 |
| O2 |
-2.3317 |
-0.0030 |
0.1705 |
|
2.3284 |
0.0256 |
-0.2085 |
| O3 |
0.4315 |
-0.0009 |
-0.4172 |
|
-0.4245 |
-0.0093 |
0.4241 |
| C4 |
1.0369 |
-1.1826 |
0.1100 |
|
-1.0248 |
-1.1937 |
-0.1029 |
| C5 |
1.0251 |
1.1873 |
0.1090 |
|
-1.0404 |
1.1761 |
-0.0825 |
| H6 |
-2.8520 |
-0.0101 |
-0.6502 |
|
2.8622 |
0.0180 |
0.6036 |
| H7 |
0.9324 |
-1.2285 |
1.2121 |
|
-0.9378 |
-1.2295 |
-1.2069 |
| H8 |
0.5142 |
-2.0391 |
-0.3397 |
|
-0.4850 |
-2.0477 |
0.3311 |
| H9 |
2.1113 |
-1.2256 |
-0.1557 |
|
-2.0942 |
-1.2514 |
0.1799 |
| H10 |
0.4935 |
2.0382 |
-0.3408 |
|
-0.5114 |
2.0295 |
0.3657 |
| H11 |
0.9206 |
1.2329 |
1.2111 |
|
-0.9545 |
1.2317 |
-1.1857 |
| H12 |
2.0990 |
1.2409 |
-0.1571 |
|
-2.1103 |
1.2150 |
0.2015 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| H1 |
|
0.9865 |
1.8446 |
2.7062 |
2.7028 |
1.5558 |
2.9429 |
2.7938 |
3.7071 |
2.7876 |
2.9399 |
3.7044 |
| O2 |
0.9865 |
| 2.8249 |
3.5696 |
3.5621 |
0.9718 |
3.6388 |
3.5362 |
4.6197 |
3.5227 |
3.6314 |
4.6136 |
| O3 |
1.8446 |
2.8249 |
|
1.4286 |
1.4287 |
3.2918 |
2.1006 |
2.0414 |
2.0953 |
2.0414 |
2.1006 |
2.0953 |
| C4 |
2.7062 |
3.5696 |
1.4286 |
| 2.3700 |
4.1323 |
1.1080 |
1.0995 |
1.1077 |
3.2973 |
2.6571 |
2.6595 |
| C5 |
2.7028 |
3.5621 |
1.4287 |
2.3700 |
| 4.1283 |
2.6574 |
3.2973 |
2.6593 |
1.0995 |
1.1079 |
1.1077 |
| H6 |
1.5558 |
0.9718 |
3.2918 |
4.1323 |
4.1283 |
| 4.3903 |
3.9427 |
5.1339 |
3.9350 |
4.3866 |
5.1304 |
| H7 |
2.9429 |
3.6388 |
2.1006 |
1.1080 |
2.6574 |
4.3903 |
| 1.7999 |
1.8057 |
3.6436 |
2.4614 |
3.0552 |
| H8 |
2.7938 |
3.5362 |
2.0414 |
1.0995 |
3.2973 |
3.9427 |
1.7999 |
| 1.8018 |
4.0774 |
3.6436 |
3.6474 |
| H9 |
3.7071 |
4.6197 |
2.0953 |
1.1077 |
2.6593 |
5.1339 |
1.8057 |
1.8018 |
| 3.6474 |
3.0545 |
2.4665 |
| H10 |
2.7876 |
3.5227 |
2.0414 |
3.2973 |
1.0995 |
3.9350 |
3.6436 |
4.0774 |
3.6474 |
| 1.7998 |
1.8019 |
| H11 |
2.9399 |
3.6314 |
2.1006 |
2.6571 |
1.1079 |
4.3866 |
2.4614 |
3.6436 |
3.0545 |
1.7998 |
| 1.8058 |
| H12 |
3.7044 |
4.6136 |
2.0953 |
2.6595 |
1.1077 |
5.1304 |
3.0552 |
3.6474 |
2.4665 |
1.8019 |
1.8058 |
|
Maximum atom distance is 5.1339Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
O3 |
C5 |
112.084 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H6 |
105.207 |
|
H1 |
O3 |
C4 |
110.897 |
|
H1 |
O3 |
C5 |
110.679 |
|
O2 |
H1 |
O3 |
172.077 |
|
O3 |
C4 |
H7 |
111.185 |
|
O3 |
C4 |
H8 |
106.980 |
|
O3 |
C4 |
H9 |
110.770 |
|
O3 |
C5 |
H10 |
106.977 |
|
O3 |
C5 |
H11 |
111.183 |
|
O3 |
C5 |
H12 |
110.766 |
|
H7 |
C4 |
H8 |
109.248 |
|
H7 |
C4 |
H9 |
109.175 |
|
H8 |
C4 |
H9 |
109.439 |
|
H10 |
C5 |
H11 |
109.243 |
|
H10 |
C5 |
H12 |
109.448 |
|
H11 |
C5 |
H12 |
109.179 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.