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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/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.0000 |
0.3512 |
0.0000 |
|
0.0662 |
0.3449 |
0.0000 |
| O2 |
-0.9429 |
0.3401 |
0.0000 |
|
-0.8618 |
0.5118 |
0.0000 |
| O3 |
2.0102 |
0.5772 |
0.0000 |
|
2.0829 |
0.1878 |
0.0000 |
| C4 |
-1.4080 |
-0.9741 |
0.0000 |
|
-1.5664 |
-0.6912 |
0.0000 |
| H5 |
2.2821 |
1.0717 |
0.7533 |
|
2.4432 |
0.6221 |
0.7533 |
| H6 |
2.2821 |
1.0717 |
-0.7533 |
|
2.4432 |
0.6221 |
-0.7533 |
| H7 |
-2.4889 |
-0.9467 |
0.0000 |
|
-2.6228 |
-0.4604 |
0.0000 |
| H8 |
-1.0830 |
-1.5205 |
-0.8813 |
|
-1.3502 |
-1.2891 |
-0.8813 |
| H9 |
-1.0830 |
-1.5205 |
0.8813 |
|
-1.3502 |
-1.2891 |
0.8813 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9429 |
2.0228 |
1.9336 |
2.5089 |
2.5089 |
2.8070 |
2.3351 |
2.3351 |
| O2 |
0.9429 |
| 2.9625 |
1.3941 |
3.3916 |
3.3916 |
2.0115 |
2.0636 |
2.0636 |
| O3 |
2.0228 |
2.9625 |
| 3.7537 |
0.9413 |
0.9413 |
4.7502 |
3.8399 |
3.8399 |
| C4 |
1.9336 |
1.3941 |
3.7537 |
| 4.2860 |
4.2860 |
1.0813 |
1.0867 |
1.0867 |
| H5 |
2.5089 |
3.3916 |
0.9413 |
4.2860 |
|
1.5067 |
5.2349 |
4.5514 |
4.2496 |
| H6 |
2.5089 |
3.3916 |
0.9413 |
4.2860 |
1.5067 |
| 5.2349 |
4.2496 |
4.5514 |
| H7 |
2.8070 |
2.0115 |
4.7502 |
1.0813 |
5.2349 |
5.2349 |
| 1.7558 |
1.7558 |
| H8 |
2.3351 |
2.0636 |
3.8399 |
1.0867 |
4.5514 |
4.2496 |
1.7558 |
| 1.7627 |
| H9 |
2.3351 |
2.0636 |
3.8399 |
1.0867 |
4.2496 |
4.5514 |
1.7558 |
1.7627 |
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Maximum atom distance is 5.2349Å
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 |
|
H1 |
O2 |
C4 |
110.159 |
|
H1 |
O3 |
H5 |
110.230 |
|
H1 |
O3 |
H6 |
110.230 |
|
O2 |
H1 |
O3 |
174.256 |
|
O2 |
C4 |
H7 |
108.036 |
|
O2 |
C4 |
H8 |
111.975 |
|
O2 |
C4 |
H9 |
111.975 |
|
H5 |
O3 |
H6 |
106.326 |
|
H7 |
C4 |
H8 |
108.163 |
|
H7 |
C4 |
H9 |
108.163 |
|
H8 |
C4 |
H9 |
108.391 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.