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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
PBEPBE_cp_opt/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.1702 |
0.1396 |
-0.0713 |
|
-1.1712 |
0.1096 |
0.1008 |
| O2 |
2.0737 |
-0.2085 |
0.1083 |
|
-2.0707 |
-0.2474 |
-0.0818 |
| O3 |
-0.6514 |
0.6694 |
-0.1079 |
|
0.6393 |
0.6763 |
0.1342 |
| H4 |
2.6127 |
0.0720 |
-0.6500 |
|
-2.6003 |
-0.0225 |
0.7011 |
| H5 |
-0.7871 |
1.2394 |
0.6702 |
|
0.7478 |
1.2926 |
-0.6123 |
| C6 |
-1.5241 |
-0.4691 |
0.0034 |
|
1.5331 |
-0.4346 |
-0.0584 |
| H7 |
-2.5865 |
-0.1652 |
0.0102 |
|
2.5887 |
-0.1076 |
-0.0674 |
| H8 |
-1.3390 |
-1.0877 |
-0.8862 |
|
1.3786 |
-1.1069 |
0.7973 |
| H9 |
-1.3045 |
-1.0710 |
0.9038 |
|
1.3086 |
-0.9888 |
-0.9878 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9848 |
1.8974 |
1.5557 |
2.3645 |
2.7632 |
3.7700 |
2.9097 |
2.9225 |
| O2 |
0.9848 |
| 2.8712 |
0.9717 |
3.2552 |
3.6087 |
4.6615 |
3.6618 |
3.5762 |
| O3 |
1.8974 |
2.8712 |
| 3.3623 |
0.9741 |
1.4388 |
2.1108 |
2.0411 |
2.1164 |
| H4 |
1.5557 |
0.9717 |
3.3623 |
| 3.8294 |
4.2229 |
5.2464 |
4.1252 |
4.3664 |
| H5 |
2.3645 |
3.2552 |
0.9741 |
3.8294 |
| 1.9765 |
2.3762 |
2.8535 |
2.3791 |
| C6 |
2.7632 |
3.6087 |
1.4388 |
4.2229 |
1.9765 |
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1.1051 |
1.0992 |
1.1051 |
| H7 |
3.7700 |
4.6615 |
2.1108 |
5.2464 |
2.3762 |
1.1051 |
| 1.7919 |
1.8063 |
| H8 |
2.9097 |
3.6618 |
2.0411 |
4.1252 |
2.8535 |
1.0992 |
1.7919 |
| 1.7904 |
| H9 |
2.9225 |
3.5762 |
2.1164 |
4.3664 |
2.3791 |
1.1051 |
1.8063 |
1.7904 |
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Maximum atom distance is 5.2464Å
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 |
105.341 |
|
H1 |
O3 |
H5 |
106.367 |
|
H1 |
O3 |
C6 |
111.091 |
|
O2 |
H1 |
O3 |
169.432 |
|
O3 |
C6 |
H7 |
111.472 |
|
O3 |
C6 |
H8 |
106.298 |
|
O3 |
C6 |
H9 |
111.934 |
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H5 |
O3 |
C6 |
108.464 |
|
H7 |
C6 |
H8 |
108.759 |
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H7 |
C6 |
H9 |
109.617 |
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H8 |
C6 |
H9 |
108.625 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.