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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/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.2121 |
0.1957 |
0.0276 |
|
1.2067 |
0.2280 |
0.0132 |
| O2 |
2.0949 |
-0.1873 |
0.1082 |
|
2.1009 |
-0.1333 |
0.0612 |
| O3 |
-0.7086 |
0.6879 |
-0.1000 |
|
-0.7287 |
0.6715 |
-0.0578 |
| H4 |
2.5326 |
0.0549 |
-0.7100 |
|
2.5156 |
0.1547 |
-0.7541 |
| H5 |
-1.0080 |
1.2978 |
0.5796 |
|
-1.0311 |
1.2440 |
0.6525 |
| C6 |
-1.4731 |
-0.5083 |
0.0013 |
|
-1.4585 |
-0.5487 |
0.0073 |
| H7 |
-2.5327 |
-0.3309 |
-0.1942 |
|
-2.5262 |
-0.3928 |
-0.1608 |
| H8 |
-1.0905 |
-1.1883 |
-0.7544 |
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-1.0727 |
-1.1858 |
-0.7834 |
| H9 |
-1.3652 |
-0.9842 |
0.9782 |
|
-1.3185 |
-1.0616 |
0.9611 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9656 |
1.9869 |
1.5190 |
2.5394 |
2.7761 |
3.7882 |
2.7981 |
2.9897 |
| O2 |
0.9656 |
| 2.9443 |
0.9590 |
3.4721 |
3.5840 |
4.6397 |
3.4486 |
3.6556 |
| O3 |
1.9869 |
2.9443 |
| 3.3583 |
0.9610 |
1.4233 |
2.0915 |
2.0234 |
2.0951 |
| H4 |
1.5190 |
0.9590 |
3.3583 |
| 3.9679 |
4.1071 |
5.1061 |
3.8307 |
4.3729 |
| H5 |
2.5394 |
3.4721 |
0.9610 |
3.9679 |
| 1.9526 |
2.3613 |
2.8226 |
2.3438 |
| C6 |
2.7761 |
3.5840 |
1.4233 |
4.1071 |
1.9526 |
|
1.0921 |
1.0862 |
1.0920 |
| H7 |
3.7882 |
4.6397 |
2.0915 |
5.1061 |
2.3613 |
1.0921 |
| 1.7689 |
1.7789 |
| H8 |
2.7981 |
3.4486 |
2.0234 |
3.8307 |
2.8226 |
1.0862 |
1.7689 |
| 1.7661 |
| H9 |
2.9897 |
3.6556 |
2.0951 |
4.3729 |
2.3438 |
1.0920 |
1.7789 |
1.7661 |
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Maximum atom distance is 5.1061Å
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 |
104.228 |
|
H1 |
O3 |
H5 |
114.394 |
|
H1 |
O3 |
C6 |
107.847 |
|
O2 |
H1 |
O3 |
170.875 |
|
O3 |
C6 |
H7 |
111.832 |
|
O3 |
C6 |
H8 |
106.707 |
|
O3 |
C6 |
H9 |
112.137 |
|
H5 |
O3 |
C6 |
108.400 |
|
H7 |
C6 |
H8 |
108.602 |
|
H7 |
C6 |
H9 |
109.077 |
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H8 |
C6 |
H9 |
108.349 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.