|
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
PBEPBEultrafine_cp_opt/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.1725 |
0.1338 |
-0.0713 |
|
-1.1767 |
0.1056 |
-0.0453 |
| O2 |
2.0782 |
-0.2084 |
0.1086 |
|
-2.0698 |
-0.2660 |
0.1393 |
| O3 |
-0.6484 |
0.6654 |
-0.1080 |
|
0.6291 |
0.6853 |
-0.0971 |
| H4 |
2.6139 |
0.0702 |
-0.6527 |
|
-2.6269 |
0.0240 |
-0.6022 |
| H5 |
-0.7804 |
1.2382 |
0.6687 |
|
0.7613 |
1.2349 |
0.6962 |
| C6 |
-1.5310 |
-0.4652 |
0.0036 |
|
1.5421 |
-0.4250 |
-0.0401 |
| H7 |
-2.5909 |
-0.1523 |
0.0071 |
|
2.5936 |
-0.0849 |
-0.0454 |
| H8 |
-1.3492 |
-1.0875 |
-0.8840 |
|
1.3592 |
-1.0217 |
-0.9450 |
| H9 |
-1.3190 |
-1.0670 |
0.9060 |
|
1.3628 |
-1.0621 |
0.8449 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9848 |
1.8972 |
1.5555 |
2.3624 |
2.7701 |
3.7751 |
2.9174 |
2.9334 |
| O2 |
0.9848 |
| 2.8714 |
0.9717 |
3.2524 |
3.6199 |
4.6705 |
3.6749 |
3.5937 |
| O3 |
1.8972 |
2.8714 |
| 3.3606 |
0.9741 |
1.4386 |
2.1107 |
2.0410 |
2.1164 |
| H4 |
1.5555 |
0.9717 |
3.3606 |
| 3.8251 |
4.2306 |
5.2512 |
4.1352 |
4.3807 |
| H5 |
2.3624 |
3.2524 |
0.9741 |
3.8251 |
| 1.9766 |
2.3767 |
2.8536 |
2.3791 |
| C6 |
2.7701 |
3.6199 |
1.4386 |
4.2306 |
1.9766 |
|
1.1051 |
1.0992 |
1.1051 |
| H7 |
3.7751 |
4.6705 |
2.1107 |
5.2512 |
2.3767 |
1.1051 |
| 1.7918 |
1.8062 |
| H8 |
2.9174 |
3.6749 |
2.0410 |
4.1352 |
2.8536 |
1.0992 |
1.7918 |
| 1.7904 |
| H9 |
2.9334 |
3.5937 |
2.1164 |
4.3807 |
2.3791 |
1.1051 |
1.8062 |
1.7904 |
|
Maximum atom distance is 5.2512Å
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 |
105.325 |
|
H1 |
O3 |
H5 |
106.225 |
|
H1 |
O3 |
C6 |
111.541 |
|
O2 |
H1 |
O3 |
169.609 |
|
O3 |
C6 |
H7 |
111.478 |
|
O3 |
C6 |
H8 |
106.303 |
|
O3 |
C6 |
H9 |
111.942 |
|
H5 |
O3 |
C6 |
108.484 |
|
H7 |
C6 |
H8 |
108.751 |
|
H7 |
C6 |
H9 |
109.609 |
|
H8 |
C6 |
H9 |
108.623 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.