|
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 H2OCH3OH (water methanol dimer)
1A C1
1910171554
InChI=1S/CH4O.H2O/c1-2;/h2H,1H3;1H2 INChIKey=GBMDVOWEEQVZKZ-UHFFFAOYSA-N
PBEPBE/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.1668 |
0.1373 |
-0.0507 |
|
-1.1704 |
0.1121 |
-0.0188 |
| O2 |
2.0717 |
-0.2116 |
0.1069 |
|
-2.0636 |
-0.2686 |
0.1317 |
| O3 |
-0.6416 |
0.6633 |
-0.1055 |
|
0.6239 |
0.6843 |
-0.0721 |
| H4 |
2.5869 |
0.0919 |
-0.6558 |
|
-2.6013 |
0.0735 |
-0.5984 |
| H5 |
-0.7957 |
1.2447 |
0.6559 |
|
0.7804 |
1.2162 |
0.7243 |
| C6 |
-1.5260 |
-0.4645 |
0.0021 |
|
1.5359 |
-0.4264 |
-0.0588 |
| H7 |
-2.5814 |
-0.1518 |
-0.0292 |
|
2.5830 |
-0.0868 |
-0.0889 |
| H8 |
-1.3213 |
-1.1042 |
-0.8637 |
|
1.3281 |
-1.0105 |
-0.9623 |
| H9 |
-1.3401 |
-1.0444 |
0.9197 |
|
1.3825 |
-1.0717 |
0.8202 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9826 |
1.8841 |
1.5443 |
2.3616 |
2.7597 |
3.7593 |
2.8970 |
2.9364 |
| O2 |
0.9826 |
| 2.8588 |
0.9691 |
3.2625 |
3.6081 |
4.6554 |
3.6402 |
3.6048 |
| O3 |
1.8841 |
2.8588 |
| 3.3245 |
0.9704 |
1.4372 |
2.1055 |
2.0398 |
2.1107 |
| H4 |
1.5443 |
0.9691 |
3.3245 |
| 3.8068 |
4.2021 |
5.2118 |
4.0924 |
4.3812 |
| H5 |
2.3616 |
3.2625 |
0.9704 |
3.8068 |
| 1.9703 |
2.3682 |
2.8465 |
2.3677 |
| C6 |
2.7597 |
3.6081 |
1.4372 |
4.2021 |
1.9703 |
|
1.1012 |
1.0957 |
1.1012 |
| H7 |
3.7593 |
4.6554 |
2.1055 |
5.2118 |
2.3682 |
1.1012 |
| 1.7863 |
1.7994 |
| H8 |
2.8970 |
3.6402 |
2.0398 |
4.0924 |
2.8465 |
1.0957 |
1.7863 |
| 1.7844 |
| H9 |
2.9364 |
3.6048 |
2.1107 |
4.3812 |
2.3677 |
1.1012 |
1.7994 |
1.7844 |
|
Maximum atom distance is 5.2118Å
between atoms H4 and H7.
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 |
|
H1 |
O2 |
H4 |
104.607 |
|
H1 |
O3 |
H5 |
107.268 |
|
H1 |
O3 |
C6 |
111.676 |
|
O2 |
H1 |
O3 |
171.024 |
|
O3 |
C6 |
H7 |
111.396 |
|
O3 |
C6 |
H8 |
106.496 |
|
O3 |
C6 |
H9 |
111.825 |
|
H5 |
O3 |
C6 |
108.282 |
|
H7 |
C6 |
H8 |
108.799 |
|
H7 |
C6 |
H9 |
109.574 |
|
H8 |
C6 |
H9 |
108.628 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.