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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
MP2/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.1081 |
0.3403 |
0.1542 |
|
1.1047 |
-0.3519 |
0.1531 |
| O2 |
-1.9276 |
-0.1154 |
-0.1209 |
|
1.9259 |
0.0645 |
-0.1741 |
| O3 |
0.7739 |
0.7528 |
0.1395 |
|
-0.7850 |
-0.7236 |
0.2129 |
| H4 |
-2.3474 |
-0.3772 |
0.7114 |
|
2.3714 |
0.3777 |
0.6265 |
| H5 |
0.7472 |
1.1627 |
-0.7417 |
|
-0.7884 |
-1.1977 |
-0.6359 |
| C6 |
1.2825 |
-0.5773 |
-0.0250 |
|
-1.2710 |
0.6014 |
-0.0377 |
| H7 |
2.2610 |
-0.5738 |
-0.5155 |
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-2.2613 |
0.5830 |
-0.5036 |
| H8 |
1.3969 |
-0.9830 |
0.9797 |
|
-1.3524 |
1.0823 |
0.9367 |
| H9 |
0.5847 |
-1.2046 |
-0.5869 |
|
-0.5752 |
1.1706 |
-0.6606 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9771 |
1.9268 |
1.5365 |
2.2184 |
2.5669 |
3.5546 |
2.9509 |
2.4087 |
| O2 |
0.9771 |
| 2.8495 |
0.9682 |
3.0288 |
3.2445 |
4.2320 |
3.6078 |
2.7776 |
| O3 |
1.9268 |
2.8495 |
| 3.3684 |
0.9722 |
1.4334 |
2.0976 |
2.0266 |
2.0964 |
| H4 |
1.5365 |
0.9682 |
3.3684 |
| 3.7496 |
3.7092 |
4.7729 |
3.8025 |
3.3117 |
| H5 |
2.2184 |
3.0288 |
0.9722 |
3.7496 |
| 1.9564 |
2.3147 |
2.8265 |
2.3779 |
| C6 |
2.5669 |
3.2445 |
1.4334 |
3.7092 |
1.9564 |
|
1.0945 |
1.0896 |
1.0937 |
| H7 |
3.5546 |
4.2320 |
2.0976 |
4.7729 |
2.3147 |
1.0945 |
| 1.7748 |
1.7925 |
| H8 |
2.9509 |
3.6078 |
2.0266 |
3.8025 |
2.8265 |
1.0896 |
1.7748 |
| 1.7785 |
| H9 |
2.4087 |
2.7776 |
2.0964 |
3.3117 |
2.3779 |
1.0937 |
1.7925 |
1.7785 |
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Maximum atom distance is 4.7729Å
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 |
104.341 |
|
H1 |
O3 |
H5 |
94.036 |
|
H1 |
O3 |
C6 |
98.558 |
|
O2 |
H1 |
O3 |
156.465 |
|
O3 |
C6 |
H7 |
111.447 |
|
O3 |
C6 |
H8 |
106.075 |
|
O3 |
C6 |
H9 |
111.399 |
|
H5 |
O3 |
C6 |
107.272 |
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H7 |
C6 |
H8 |
108.695 |
|
H7 |
C6 |
H9 |
109.997 |
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H8 |
C6 |
H9 |
109.096 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.