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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/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.2320 |
0.1870 |
0.0274 |
|
1.2287 |
0.2083 |
0.0166 |
| O2 |
2.1010 |
-0.1827 |
0.1049 |
|
2.1054 |
-0.1483 |
0.0636 |
| O3 |
-0.7156 |
0.6767 |
-0.0976 |
|
-0.7290 |
0.6671 |
-0.0555 |
| H4 |
2.5538 |
0.0467 |
-0.6880 |
|
2.5409 |
0.1250 |
-0.7250 |
| H5 |
-0.9980 |
1.3022 |
0.5470 |
|
-1.0118 |
1.2574 |
0.6211 |
| C6 |
-1.4774 |
-0.5036 |
0.0020 |
|
-1.4680 |
-0.5304 |
0.0022 |
| H7 |
-2.5268 |
-0.3129 |
-0.1972 |
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-2.5238 |
-0.3504 |
-0.1717 |
| H8 |
-1.1031 |
-1.1929 |
-0.7402 |
|
-1.0938 |
-1.1784 |
-0.7763 |
| H9 |
-1.3767 |
-0.9609 |
0.9806 |
|
-1.3431 |
-1.0295 |
0.9573 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9476 |
2.0120 |
1.5096 |
2.5468 |
2.7961 |
3.7985 |
2.8188 |
3.0052 |
| O2 |
0.9476 |
| 2.9517 |
0.9414 |
3.4646 |
3.5943 |
4.6395 |
3.4643 |
3.6697 |
| O3 |
2.0120 |
2.9517 |
| 3.3815 |
0.9415 |
1.4084 |
2.0664 |
2.0146 |
2.0691 |
| H4 |
1.5096 |
0.9414 |
3.3815 |
| 3.9644 |
4.1267 |
5.1169 |
3.8617 |
4.3873 |
| H5 |
2.5468 |
3.4646 |
0.9415 |
3.9644 |
| 1.9462 |
2.3451 |
2.8094 |
2.3351 |
| C6 |
2.7961 |
3.5943 |
1.4084 |
4.1267 |
1.9462 |
|
1.0850 |
1.0798 |
1.0849 |
| H7 |
3.7985 |
4.6395 |
2.0664 |
5.1169 |
2.3451 |
1.0850 |
| 1.7595 |
1.7691 |
| H8 |
2.8188 |
3.4643 |
2.0146 |
3.8617 |
2.8094 |
1.0798 |
1.7595 |
| 1.7578 |
| H9 |
3.0052 |
3.6697 |
2.0691 |
4.3873 |
2.3351 |
1.0849 |
1.7691 |
1.7578 |
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Maximum atom distance is 5.1169Å
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 |
106.095 |
|
H1 |
O3 |
H5 |
114.172 |
|
H1 |
O3 |
C6 |
108.374 |
|
O2 |
H1 |
O3 |
171.027 |
|
O3 |
C6 |
H7 |
111.281 |
|
O3 |
C6 |
H8 |
107.388 |
|
O3 |
C6 |
H9 |
111.519 |
|
H5 |
O3 |
C6 |
110.248 |
|
H7 |
C6 |
H8 |
108.737 |
|
H7 |
C6 |
H9 |
109.235 |
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H8 |
C6 |
H9 |
108.591 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.