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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
HF_cp/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
0.0000 |
0.4114 |
0.0000 |
| O2 |
-0.9384 |
0.5009 |
0.0000 |
| O3 |
2.1002 |
0.2740 |
0.0000 |
| C4 |
-1.5399 |
-0.7578 |
0.0000 |
| H5 |
2.5526 |
0.6089 |
0.7548 |
| H6 |
2.5526 |
0.6089 |
-0.7548 |
| H7 |
-2.6110 |
-0.6111 |
0.0000 |
| H8 |
-1.2748 |
-1.3349 |
-0.8817 |
| H9 |
-1.2748 |
-1.3349 |
0.8817 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9426 |
2.1047 |
1.9335 |
2.6691 |
2.6691 |
2.8041 |
2.3350 |
2.3350 |
| O2 |
0.9426 |
| 3.0470 |
1.3950 |
3.5732 |
3.5732 |
2.0085 |
2.0641 |
2.0641 |
| O3 |
2.1047 |
3.0470 |
| 3.7835 |
0.9415 |
0.9415 |
4.7937 |
3.8414 |
3.8414 |
| C4 |
1.9335 |
1.3950 |
3.7835 |
| 4.3801 |
4.3801 |
1.0811 |
1.0866 |
1.0866 |
| H5 |
2.6691 |
3.5732 |
0.9415 |
4.3801 |
|
1.5096 |
5.3592 |
4.5940 |
4.2945 |
| H6 |
2.6691 |
3.5732 |
0.9415 |
4.3801 |
1.5096 |
| 5.3592 |
4.2945 |
4.5940 |
| H7 |
2.8041 |
2.0085 |
4.7937 |
1.0811 |
5.3592 |
5.3592 |
| 1.7569 |
1.7569 |
| H8 |
2.3350 |
2.0641 |
3.8414 |
1.0866 |
4.5940 |
4.2945 |
1.7569 |
| 1.7634 |
| H9 |
2.3350 |
2.0641 |
3.8414 |
1.0866 |
4.2945 |
4.5940 |
1.7569 |
1.7634 |
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Maximum atom distance is 5.3592Å
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.