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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 H2OCH3OH (water methanol dimer)
1A C1
1910171554
InChI=1S/CH4O.H2O/c1-2;/h2H,1H3;1H2 INChIKey=GBMDVOWEEQVZKZ-UHFFFAOYSA-N
MP2/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.1081 |
0.3337 |
0.1630 |
|
-1.0948 |
0.3714 |
0.1717 |
| O2 |
-1.9207 |
-0.1073 |
-0.1177 |
|
-1.9251 |
-0.0606 |
-0.0678 |
| O3 |
0.7704 |
0.7487 |
0.1407 |
|
0.7928 |
0.7335 |
0.0854 |
| H4 |
-2.3478 |
-0.4300 |
0.6770 |
|
-2.3410 |
-0.3321 |
0.7516 |
| H5 |
0.7447 |
1.1687 |
-0.7239 |
|
0.7570 |
1.1109 |
-0.7984 |
| C6 |
1.2799 |
-0.5752 |
-0.0276 |
|
1.2634 |
-0.6105 |
-0.0283 |
| H7 |
2.2607 |
-0.5673 |
-0.5103 |
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2.2320 |
-0.6531 |
-0.5334 |
| H8 |
1.3871 |
-0.9885 |
0.9734 |
|
1.3842 |
-0.9767 |
0.9893 |
| H9 |
0.5866 |
-1.1971 |
-0.5985 |
|
0.5405 |
-1.2406 |
-0.5513 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9662 |
1.9240 |
1.5441 |
2.2174 |
2.5623 |
3.5517 |
2.9379 |
2.4074 |
| O2 |
0.9662 |
| 2.8357 |
0.9582 |
3.0166 |
3.2358 |
4.2249 |
3.5928 |
2.7759 |
| O3 |
1.9240 |
2.8357 |
| 3.3764 |
0.9616 |
1.4286 |
2.0921 |
2.0228 |
2.0896 |
| H4 |
1.5441 |
0.9582 |
3.3764 |
| 3.7526 |
3.6983 |
4.7610 |
3.7880 |
3.2903 |
| H5 |
2.2174 |
3.0166 |
0.9616 |
3.7526 |
| 1.9526 |
2.3146 |
2.8191 |
2.3744 |
| C6 |
2.5623 |
3.2358 |
1.4286 |
3.6983 |
1.9526 |
|
1.0932 |
1.0883 |
1.0924 |
| H7 |
3.5517 |
4.2249 |
2.0921 |
4.7610 |
2.3146 |
1.0932 |
| 1.7726 |
1.7908 |
| H8 |
2.9379 |
3.5928 |
2.0228 |
3.7880 |
2.8191 |
1.0883 |
1.7726 |
| 1.7763 |
| H9 |
2.4074 |
2.7759 |
2.0896 |
3.2903 |
2.3744 |
1.0924 |
1.7908 |
1.7763 |
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Maximum atom distance is 4.7610Å
between atoms H4 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 |
H4 |
106.721 |
|
H1 |
O3 |
H5 |
94.505 |
|
H1 |
O3 |
C6 |
98.608 |
|
O2 |
H1 |
O3 |
156.380 |
|
O3 |
C6 |
H7 |
111.425 |
|
O3 |
C6 |
H8 |
106.185 |
|
O3 |
C6 |
H9 |
111.274 |
|
H5 |
O3 |
C6 |
107.959 |
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H7 |
C6 |
H8 |
108.697 |
|
H7 |
C6 |
H9 |
110.043 |
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H8 |
C6 |
H9 |
109.089 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.