|
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_cp/6-311+G(3df,2pd)
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
1.1656 |
0.1325 |
-0.0493 |
| O2 |
2.0718 |
-0.2096 |
0.1073 |
| O3 |
-0.6449 |
0.6646 |
-0.1069 |
| H4 |
2.5797 |
0.0847 |
-0.6623 |
| H5 |
-0.7846 |
1.2346 |
0.6646 |
| C6 |
-1.5235 |
-0.4647 |
0.0025 |
| H7 |
-2.5798 |
-0.1541 |
-0.0029 |
| H8 |
-1.3364 |
-1.0921 |
-0.8758 |
| H9 |
-1.3186 |
-1.0572 |
0.9076 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9812 |
1.8879 |
1.5420 |
2.3511 |
2.7551 |
3.7567 |
2.9056 |
2.9159 |
| O2 |
0.9812 |
| 2.8619 |
0.9678 |
3.2489 |
3.6059 |
4.6532 |
3.6552 |
3.5852 |
| O3 |
1.8879 |
2.8619 |
| 3.3230 |
0.9694 |
1.4350 |
2.1036 |
2.0385 |
2.1090 |
| H4 |
1.5420 |
0.9678 |
3.3230 |
| 3.7949 |
4.1928 |
5.2069 |
4.0946 |
4.3549 |
| H5 |
2.3511 |
3.2489 |
0.9694 |
3.7949 |
| 1.9677 |
2.3658 |
2.8445 |
2.3658 |
| C6 |
2.7551 |
3.6059 |
1.4350 |
4.1928 |
1.9677 |
|
1.1010 |
1.0955 |
1.1010 |
| H7 |
3.7567 |
4.6532 |
2.1036 |
5.2069 |
2.3658 |
1.1010 |
| 1.7855 |
1.7987 |
| H8 |
2.9056 |
3.6552 |
2.0385 |
4.0946 |
2.8445 |
1.0955 |
1.7855 |
| 1.7838 |
| H9 |
2.9159 |
3.5852 |
2.1090 |
4.3549 |
2.3658 |
1.1010 |
1.7987 |
1.7838 |
|
Maximum atom distance is 5.2069Å
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 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.