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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/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
0.0000 |
0.3578 |
0.0000 |
| O2 |
-0.9628 |
0.2610 |
0.0000 |
| O3 |
1.9178 |
0.7658 |
0.0000 |
| C4 |
-1.2913 |
-1.1181 |
0.0000 |
| H5 |
2.1545 |
1.2983 |
0.7660 |
| H6 |
2.1545 |
1.2983 |
-0.7660 |
| H7 |
-2.3779 |
-1.1932 |
0.0000 |
| H8 |
-0.9119 |
-1.6334 |
-0.8890 |
| H9 |
-0.9119 |
-1.6334 |
0.8890 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9676 |
1.9608 |
1.9610 |
2.4725 |
2.4725 |
2.8390 |
2.3636 |
2.3636 |
| O2 |
0.9676 |
| 2.9245 |
1.4177 |
3.3735 |
3.3735 |
2.0291 |
2.0932 |
2.0932 |
| O3 |
1.9608 |
2.9245 |
| 3.7212 |
0.9625 |
0.9625 |
4.7213 |
3.8149 |
3.8149 |
| C4 |
1.9610 |
1.4177 |
3.7212 |
| 4.2778 |
4.2778 |
1.0892 |
1.0954 |
1.0954 |
| H5 |
2.4725 |
3.3735 |
0.9625 |
4.2778 |
|
1.5321 |
5.2285 |
4.5538 |
4.2442 |
| H6 |
2.4725 |
3.3735 |
0.9625 |
4.2778 |
1.5321 |
| 5.2285 |
4.2442 |
4.5538 |
| H7 |
2.8390 |
2.0291 |
4.7213 |
1.0892 |
5.2285 |
5.2285 |
| 1.7701 |
1.7701 |
| H8 |
2.3636 |
2.0932 |
3.8149 |
1.0954 |
4.5538 |
4.2442 |
1.7701 |
| 1.7780 |
| H9 |
2.3636 |
2.0932 |
3.8149 |
1.0954 |
4.2442 |
4.5538 |
1.7701 |
1.7780 |
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Maximum atom distance is 5.2285Å
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.