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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
B3LYP_cp/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
1.2130 |
0.1140 |
-0.0276 |
| O2 |
2.1207 |
-0.2039 |
0.1080 |
| O3 |
-0.6311 |
0.6251 |
-0.0980 |
| H4 |
2.6063 |
0.0670 |
-0.6754 |
| H5 |
-0.8326 |
1.2917 |
0.5647 |
| C6 |
-1.5776 |
-0.4424 |
0.0035 |
| H7 |
-2.5927 |
-0.0927 |
-0.1961 |
| H8 |
-1.3033 |
-1.1749 |
-0.7515 |
| H9 |
-1.5419 |
-0.9201 |
0.9849 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9712 |
1.9150 |
1.5372 |
2.4336 |
2.8457 |
3.8151 |
2.9184 |
3.1120 |
| O2 |
0.9712 |
| 2.8813 |
0.9607 |
3.3418 |
3.7074 |
4.7245 |
3.6613 |
3.8336 |
| O3 |
1.9150 |
2.8813 |
| 3.3355 |
0.9613 |
1.4303 |
2.0911 |
2.0295 |
2.0953 |
| H4 |
1.5372 |
0.9607 |
3.3355 |
| 3.8554 |
4.2691 |
5.2235 |
4.1028 |
4.5759 |
| H5 |
2.4336 |
3.3418 |
0.9613 |
3.8554 |
| 1.9690 |
2.3650 |
2.8351 |
2.3604 |
| C6 |
2.8457 |
3.7074 |
1.4303 |
4.2691 |
1.9690 |
|
1.0921 |
1.0870 |
1.0921 |
| H7 |
3.8151 |
4.7245 |
2.0911 |
5.2235 |
2.3650 |
1.0921 |
| 1.7727 |
1.7843 |
| H8 |
2.9184 |
3.6613 |
2.0295 |
4.1028 |
2.8351 |
1.0870 |
1.7727 |
| 1.7712 |
| H9 |
3.1120 |
3.8336 |
2.0953 |
4.5759 |
2.3604 |
1.0921 |
1.7843 |
1.7712 |
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Maximum atom distance is 5.2235Å
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.