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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
B3LYPultrafine_cp_opt/6-311+G(3df,2pd)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.0000 |
0.3594 |
0.0000 |
|
-0.1553 |
-0.3241 |
0.0000 |
| O2 |
-0.9634 |
0.2821 |
0.0000 |
|
0.7469 |
-0.6707 |
0.0000 |
| O3 |
1.9422 |
0.7228 |
0.0000 |
|
-2.0639 |
0.1874 |
0.0000 |
| C4 |
-1.3198 |
-1.0877 |
0.0000 |
|
1.6603 |
0.4106 |
0.0000 |
| H5 |
2.1993 |
1.2452 |
0.7652 |
|
-2.5214 |
-0.1726 |
0.7652 |
| H6 |
2.1993 |
1.2452 |
-0.7652 |
|
-2.5214 |
-0.1726 |
-0.7652 |
| H7 |
-2.4075 |
-1.1406 |
0.0000 |
|
2.6640 |
-0.0116 |
0.0000 |
| H8 |
-0.9516 |
-1.6111 |
-0.8887 |
|
1.5544 |
1.0418 |
-0.8887 |
| H9 |
-0.9516 |
-1.6111 |
0.8887 |
|
1.5544 |
1.0418 |
0.8887 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9665 |
1.9759 |
1.9586 |
2.4914 |
2.4914 |
2.8365 |
2.3619 |
2.3619 |
| O2 |
0.9665 |
| 2.9388 |
1.4155 |
3.3934 |
3.3934 |
2.0272 |
2.0915 |
2.0915 |
| O3 |
1.9759 |
2.9388 |
| 3.7308 |
0.9615 |
0.9615 |
4.7320 |
3.8225 |
3.8225 |
| C4 |
1.9586 |
1.4155 |
3.7308 |
| 4.2909 |
4.2909 |
1.0889 |
1.0952 |
1.0952 |
| H5 |
2.4914 |
3.3934 |
0.9615 |
4.2909 |
|
1.5304 |
5.2440 |
4.5631 |
4.2546 |
| H6 |
2.4914 |
3.3934 |
0.9615 |
4.2909 |
1.5304 |
| 5.2440 |
4.2546 |
4.5631 |
| H7 |
2.8365 |
2.0272 |
4.7320 |
1.0889 |
5.2440 |
5.2440 |
| 1.7694 |
1.7694 |
| H8 |
2.3619 |
2.0915 |
3.8225 |
1.0952 |
4.5631 |
4.2546 |
1.7694 |
| 1.7774 |
| H9 |
2.3619 |
2.0915 |
3.8225 |
1.0952 |
4.2546 |
4.5631 |
1.7694 |
1.7774 |
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Maximum atom distance is 5.2440Å
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 |
109.173 |
|
H1 |
O3 |
H5 |
111.265 |
|
H1 |
O3 |
H6 |
111.265 |
|
O2 |
H1 |
O3 |
173.989 |
|
O2 |
C4 |
H7 |
107.371 |
|
O2 |
C4 |
H8 |
112.201 |
|
O2 |
C4 |
H9 |
112.201 |
|
H5 |
O3 |
H6 |
105.471 |
|
H7 |
C4 |
H8 |
108.217 |
|
H7 |
C4 |
H9 |
108.217 |
|
H8 |
C4 |
H9 |
108.483 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.