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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 CH3OHH2O (methanol water dimer)
1A' C1
1910171554
InChI=1S/CH4O.H2O/c1-2;/h2H,1H3;1H2 INChIKey=GBMDVOWEEQVZKZ-UHFFFAOYSA-N
PBEPBEultrafine_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 |
-0.1864 |
0.3028 |
0.0000 |
|
-0.1767 |
-0.3086 |
0.0000 |
| O2 |
0.7142 |
0.6867 |
-0.0000 |
|
0.7357 |
-0.6637 |
0.0000 |
| O3 |
-2.0371 |
-0.2340 |
0.0000 |
|
-2.0435 |
0.1692 |
-0.0000 |
| C4 |
1.6536 |
-0.3822 |
0.0000 |
|
1.6406 |
0.4345 |
-0.0000 |
| H5 |
-2.4680 |
0.1746 |
-0.7683 |
|
-2.4612 |
-0.2529 |
-0.7683 |
| H6 |
-2.4680 |
0.1746 |
0.7683 |
|
-2.4612 |
-0.2529 |
0.7683 |
| H7 |
2.6568 |
0.0644 |
-0.0000 |
|
2.6575 |
0.0200 |
-0.0000 |
| H8 |
1.5635 |
-1.0226 |
0.8960 |
|
1.5303 |
1.0717 |
0.8960 |
| H9 |
1.5635 |
-1.0226 |
-0.8960 |
|
1.5303 |
1.0717 |
-0.8960 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9791 |
1.9270 |
1.9634 |
2.4109 |
2.4109 |
2.8532 |
2.3710 |
2.3710 |
| O2 |
0.9791 |
| 2.9013 |
1.4230 |
3.3135 |
3.3135 |
2.0398 |
2.1085 |
2.1085 |
| O3 |
1.9270 |
2.9013 |
| 3.6937 |
0.9711 |
0.9711 |
4.7034 |
3.7933 |
3.7933 |
| C4 |
1.9634 |
1.4230 |
3.6937 |
| 4.2294 |
4.2294 |
1.0981 |
1.1050 |
1.1050 |
| H5 |
2.4109 |
3.3135 |
0.9711 |
4.2294 |
|
1.5367 |
5.1832 |
4.5229 |
4.2075 |
| H6 |
2.4109 |
3.3135 |
0.9711 |
4.2294 |
1.5367 |
| 5.1832 |
4.2075 |
4.5229 |
| H7 |
2.8532 |
2.0398 |
4.7034 |
1.0981 |
5.1832 |
5.1832 |
| 1.7832 |
1.7832 |
| H8 |
2.3710 |
2.1085 |
3.7933 |
1.1050 |
4.5229 |
4.2075 |
1.7832 |
| 1.7920 |
| H9 |
2.3710 |
2.1085 |
3.7933 |
1.1050 |
4.2075 |
4.5229 |
1.7832 |
1.7920 |
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Maximum atom distance is 5.1832Å
between atoms H5 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 |
C4 |
108.228 |
|
H1 |
O3 |
H5 |
107.996 |
|
H1 |
O3 |
H6 |
107.995 |
|
O2 |
H1 |
O3 |
173.091 |
|
O2 |
C4 |
H7 |
107.313 |
|
O2 |
C4 |
H8 |
112.426 |
|
O2 |
C4 |
H9 |
112.426 |
|
H5 |
O3 |
H6 |
104.601 |
|
H7 |
C4 |
H8 |
108.071 |
|
H7 |
C4 |
H9 |
108.071 |
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H8 |
C4 |
H9 |
108.359 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.