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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3OHH2O (methanol water dimer)
1A' C1
1910171554
InChI=1S/CH4O.H2O/c1-2;/h2H,1H3;1H2 INChIKey=GBMDVOWEEQVZKZ-UHFFFAOYSA-N
B3LYP_cp/6-31G*
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
0.0000 |
0.2698 |
0.0000 |
| O2 |
-0.9182 |
-0.0637 |
0.0000 |
| O3 |
1.5604 |
1.3592 |
0.0000 |
| C4 |
-0.8671 |
-1.4752 |
0.0000 |
| H5 |
1.3458 |
1.9161 |
0.7650 |
| H6 |
1.3458 |
1.9161 |
-0.7650 |
| H7 |
-1.8991 |
-1.8410 |
0.0000 |
| H8 |
-0.3641 |
-1.8867 |
-0.8911 |
| H9 |
-0.3641 |
-1.8867 |
0.8911 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9769 |
1.9031 |
1.9485 |
2.2598 |
2.2598 |
2.8393 |
2.3616 |
2.3616 |
| O2 |
0.9769 |
| 2.8580 |
1.4124 |
3.1033 |
3.1033 |
2.0300 |
2.1034 |
2.1034 |
| O3 |
1.9031 |
2.8580 |
| 3.7318 |
0.9703 |
0.9703 |
4.7127 |
3.8773 |
3.8773 |
| C4 |
1.9485 |
1.4124 |
3.7318 |
| 4.1211 |
4.1211 |
1.0949 |
1.1029 |
1.1029 |
| H5 |
2.2598 |
3.1033 |
0.9703 |
4.1211 |
|
1.5299 |
5.0230 |
4.4864 |
4.1715 |
| H6 |
2.2598 |
3.1033 |
0.9703 |
4.1211 |
1.5299 |
| 5.0230 |
4.1715 |
4.4864 |
| H7 |
2.8393 |
2.0300 |
4.7127 |
1.0949 |
5.0230 |
5.0230 |
| 1.7755 |
1.7755 |
| H8 |
2.3616 |
2.1034 |
3.8773 |
1.1029 |
4.4864 |
4.1715 |
1.7755 |
| 1.7822 |
| H9 |
2.3616 |
2.1034 |
3.8773 |
1.1029 |
4.1715 |
4.4864 |
1.7755 |
1.7822 |
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Maximum atom distance is 5.0230Å
between atoms H5 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.