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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/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.1712 |
0.1346 |
-0.0505 |
|
-1.1726 |
0.1024 |
0.0822 |
| O2 |
2.0769 |
-0.2120 |
0.1066 |
|
-2.0733 |
-0.2541 |
-0.0815 |
| O3 |
-0.6417 |
0.6610 |
-0.1050 |
|
0.6285 |
0.6674 |
0.1389 |
| H4 |
2.5918 |
0.0964 |
-0.6544 |
|
-2.5792 |
-0.0122 |
0.7089 |
| H5 |
-0.7972 |
1.2458 |
0.6536 |
|
0.7549 |
1.3072 |
-0.5797 |
| C6 |
-1.5310 |
-0.4628 |
0.0021 |
|
1.5408 |
-0.4244 |
-0.0638 |
| H7 |
-2.5850 |
-0.1462 |
-0.0375 |
|
2.5879 |
-0.0859 |
-0.0222 |
| H8 |
-1.3234 |
-1.1073 |
-0.8595 |
|
1.3659 |
-1.1322 |
0.7542 |
| H9 |
-1.3534 |
-1.0392 |
0.9234 |
|
1.3573 |
-0.9393 |
-1.0198 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9825 |
1.8885 |
1.5441 |
2.3675 |
2.7679 |
3.7666 |
2.9017 |
2.9495 |
| O2 |
0.9825 |
| 2.8632 |
0.9691 |
3.2688 |
3.6182 |
4.6646 |
3.6466 |
3.6220 |
| O3 |
1.8885 |
2.8632 |
| 3.3280 |
0.9704 |
1.4372 |
2.1054 |
2.0399 |
2.1107 |
| H4 |
1.5441 |
0.9691 |
3.3280 |
| 3.8102 |
4.2120 |
5.2190 |
4.1012 |
4.3981 |
| H5 |
2.3675 |
3.2688 |
0.9704 |
3.8102 |
| 1.9703 |
2.3688 |
2.8466 |
2.3671 |
| C6 |
2.7679 |
3.6182 |
1.4372 |
4.2120 |
1.9703 |
|
1.1012 |
1.0958 |
1.1013 |
| H7 |
3.7666 |
4.6646 |
2.1054 |
5.2190 |
2.3688 |
1.1012 |
| 1.7863 |
1.7994 |
| H8 |
2.9017 |
3.6466 |
2.0399 |
4.1012 |
2.8466 |
1.0958 |
1.7863 |
| 1.7845 |
| H9 |
2.9495 |
3.6220 |
2.1107 |
4.3981 |
2.3671 |
1.1013 |
1.7994 |
1.7845 |
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Maximum atom distance is 5.2190Å
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 |
104.595 |
|
H1 |
O3 |
H5 |
107.417 |
|
H1 |
O3 |
C6 |
111.956 |
|
O2 |
H1 |
O3 |
171.098 |
|
O3 |
C6 |
H7 |
111.394 |
|
O3 |
C6 |
H8 |
106.507 |
|
O3 |
C6 |
H9 |
111.828 |
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H5 |
O3 |
C6 |
108.285 |
|
H7 |
C6 |
H8 |
108.795 |
|
H7 |
C6 |
H9 |
109.567 |
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H8 |
C6 |
H9 |
108.627 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.