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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/6-31G*
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
-1.0754 |
0.3642 |
0.1870 |
| O2 |
-1.8976 |
-0.0919 |
-0.1178 |
| O3 |
0.7805 |
0.7624 |
0.1465 |
| H4 |
-2.2227 |
-0.5249 |
0.6945 |
| H5 |
0.6992 |
1.1508 |
-0.7486 |
| C6 |
1.2409 |
-0.5879 |
-0.0340 |
| H7 |
2.1843 |
-0.6281 |
-0.6105 |
| H8 |
1.4352 |
-0.9847 |
0.9744 |
| H9 |
0.4713 |
-1.2142 |
-0.5221 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9884 |
1.8985 |
1.5376 |
2.1549 |
2.5140 |
3.4995 |
2.9567 |
2.3208 |
| O2 |
0.9884 |
| 2.8234 |
0.9763 |
2.9472 |
3.1785 |
4.1464 |
3.6191 |
2.6523 |
| O3 |
1.8985 |
2.8234 |
| 3.3131 |
0.9792 |
1.4379 |
2.1160 |
2.0412 |
2.1094 |
| H4 |
1.5376 |
0.9763 |
3.3131 |
| 3.6645 |
3.5399 |
4.5974 |
3.6973 |
3.0353 |
| H5 |
2.1549 |
2.9472 |
0.9792 |
3.6645 |
| 1.9563 |
2.3215 |
2.8410 |
2.3868 |
| C6 |
2.5140 |
3.1785 |
1.4379 |
3.5399 |
1.9563 |
|
1.1064 |
1.1010 |
1.1058 |
| H7 |
3.4995 |
4.1464 |
2.1160 |
4.5974 |
2.3215 |
1.1064 |
| 1.7890 |
1.8127 |
| H8 |
2.9567 |
3.6191 |
2.0412 |
3.6973 |
2.8410 |
1.1010 |
1.7890 |
| 1.7948 |
| H9 |
2.3208 |
2.6523 |
2.1094 |
3.0353 |
2.3868 |
1.1058 |
1.8127 |
1.7948 |
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Maximum atom distance is 4.5974Å
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.