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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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Geometry for H2OCH3OH (water methanol dimer)
1A C1
1910171554
InChI=1S/CH4O.H2O/c1-2;/h2H,1H3;1H2 INChIKey=GBMDVOWEEQVZKZ-UHFFFAOYSA-N
PBEPBEultrafine_cp/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
1.1687 |
0.1325 |
-0.0507 |
| O2 |
2.0754 |
-0.2116 |
0.1071 |
| O3 |
-0.6388 |
0.6596 |
-0.1055 |
| H4 |
2.5882 |
0.0911 |
-0.6576 |
| H5 |
-0.7906 |
1.2443 |
0.6540 |
| C6 |
-1.5319 |
-0.4611 |
0.0023 |
| H7 |
-2.5848 |
-0.1405 |
-0.0334 |
| H8 |
-1.3294 |
-1.1047 |
-0.8611 |
| H9 |
-1.3537 |
-1.0400 |
0.9220 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9826 |
1.8836 |
1.5443 |
2.3604 |
2.7656 |
3.7635 |
2.9031 |
2.9467 |
| O2 |
0.9826 |
| 2.8585 |
0.9691 |
3.2608 |
3.6175 |
4.6629 |
3.6507 |
3.6206 |
| O3 |
1.8836 |
2.8585 |
| 3.3228 |
0.9704 |
1.4371 |
2.1054 |
2.0398 |
2.1108 |
| H4 |
1.5443 |
0.9691 |
3.3228 |
| 3.8035 |
4.2090 |
5.2157 |
4.1011 |
4.3946 |
| H5 |
2.3604 |
3.2608 |
0.9704 |
3.8035 |
| 1.9704 |
2.3684 |
2.8466 |
2.3678 |
| C6 |
2.7656 |
3.6175 |
1.4371 |
4.2090 |
1.9704 |
|
1.1012 |
1.0958 |
1.1013 |
| H7 |
3.7635 |
4.6629 |
2.1054 |
5.2157 |
2.3684 |
1.1012 |
| 1.7862 |
1.7993 |
| H8 |
2.9031 |
3.6507 |
2.0398 |
4.1011 |
2.8466 |
1.0958 |
1.7862 |
| 1.7845 |
| H9 |
2.9467 |
3.6206 |
2.1108 |
4.3946 |
2.3678 |
1.1013 |
1.7993 |
1.7845 |
|
Maximum atom distance is 5.2157Å
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 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.