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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
HF/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.0622 |
0.4213 |
-0.1563 |
|
1.0558 |
0.4353 |
0.1608 |
| O2 |
-1.8545 |
-0.1406 |
-0.1023 |
|
1.8588 |
-0.1044 |
0.0583 |
| O3 |
0.7059 |
0.7435 |
0.0420 |
|
-0.7224 |
0.7285 |
0.0157 |
| H4 |
-2.2398 |
-0.0231 |
0.7757 |
|
2.2235 |
0.0735 |
-0.8184 |
| H5 |
1.3920 |
1.3853 |
-0.1754 |
|
-1.4175 |
1.3407 |
0.2840 |
| C6 |
1.2010 |
-0.6202 |
0.0071 |
|
-1.1873 |
-0.6458 |
-0.0210 |
| H7 |
1.8773 |
-0.8150 |
0.8299 |
|
-1.8759 |
-0.8069 |
-0.8408 |
| H8 |
0.3187 |
-1.2294 |
0.0959 |
|
-0.2941 |
-1.2285 |
-0.1627 |
| H9 |
1.6970 |
-0.8407 |
-0.9302 |
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-1.6592 |
-0.9324 |
0.9108 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9729 |
1.8081 |
1.5662 |
2.6367 |
2.4967 |
3.3379 |
2.1669 |
3.1313 |
| O2 |
0.9729 |
| 2.7126 |
0.9660 |
3.5880 |
3.0949 |
3.9052 |
2.4388 |
3.7134 |
| O3 |
1.8081 |
2.7126 |
| 3.1310 |
0.9643 |
1.4512 |
2.1028 |
2.0113 |
2.1065 |
| H4 |
1.5662 |
0.9660 |
3.1310 |
| 4.0098 |
3.5759 |
4.1930 |
2.9092 |
4.3678 |
| H5 |
2.6367 |
3.5880 |
0.9643 |
4.0098 |
| 2.0228 |
2.4673 |
2.8394 |
2.3703 |
| C6 |
2.4967 |
3.0949 |
1.4512 |
3.5759 |
2.0228 |
|
1.0827 |
1.0759 |
1.0831 |
| H7 |
3.3379 |
3.9052 |
2.1028 |
4.1930 |
2.4673 |
1.0827 |
| 1.7719 |
1.7695 |
| H8 |
2.1669 |
2.4388 |
2.0113 |
2.9092 |
2.8394 |
1.0759 |
1.7719 |
| 1.7618 |
| H9 |
3.1313 |
3.7134 |
2.1065 |
4.3678 |
2.3703 |
1.0831 |
1.7695 |
1.7618 |
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Maximum atom distance is 4.3678Å
between atoms H4 and H9.
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 |
107.758 |
|
H1 |
O3 |
H5 |
142.142 |
|
H1 |
O3 |
C6 |
99.412 |
|
O2 |
H1 |
O3 |
153.280 |
|
O3 |
C6 |
H7 |
111.334 |
|
O3 |
C6 |
H8 |
104.496 |
|
O3 |
C6 |
H9 |
111.619 |
|
H5 |
O3 |
C6 |
112.167 |
|
H7 |
C6 |
H8 |
110.342 |
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H7 |
C6 |
H9 |
109.568 |
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H8 |
C6 |
H9 |
109.375 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.