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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/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.1434 |
0.1400 |
-0.0504 |
|
-1.1475 |
-0.1121 |
-0.0174 |
| O2 |
2.0509 |
-0.2114 |
0.1077 |
|
-2.0416 |
0.2678 |
0.1505 |
| O3 |
-0.6332 |
0.6669 |
-0.1054 |
|
0.6135 |
-0.6862 |
-0.0975 |
| H4 |
2.5758 |
0.0829 |
-0.6553 |
|
-2.5929 |
-0.0390 |
-0.5886 |
| H5 |
-0.8028 |
1.2607 |
0.6478 |
|
0.7873 |
-1.2579 |
0.6716 |
| C6 |
-1.5113 |
-0.4683 |
0.0024 |
|
1.5220 |
0.4290 |
-0.0511 |
| H7 |
-2.5718 |
-0.1632 |
-0.0504 |
|
2.5730 |
0.0950 |
-0.1192 |
| H8 |
-1.2851 |
-1.1163 |
-0.8562 |
|
1.2904 |
1.0527 |
-0.9260 |
| H9 |
-1.3333 |
-1.0385 |
0.9320 |
|
1.3820 |
1.0351 |
0.8621 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9859 |
1.8539 |
1.5559 |
2.3518 |
2.7240 |
3.7276 |
2.8505 |
2.9134 |
| O2 |
0.9859 |
| 2.8322 |
0.9718 |
3.2561 |
3.5730 |
4.6257 |
3.5884 |
3.5800 |
| O3 |
1.8539 |
2.8322 |
| 3.3077 |
0.9740 |
1.4392 |
2.1096 |
2.0417 |
2.1153 |
| H4 |
1.5559 |
0.9718 |
3.3077 |
| 3.8079 |
4.1762 |
5.1889 |
4.0479 |
4.3656 |
| H5 |
2.3518 |
3.2561 |
0.9740 |
3.8079 |
| 1.9768 |
2.3758 |
2.8539 |
2.3766 |
| C6 |
2.7240 |
3.5730 |
1.4392 |
4.1762 |
1.9768 |
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1.1048 |
1.0992 |
1.1050 |
| H7 |
3.7276 |
4.6257 |
2.1096 |
5.1889 |
2.3758 |
1.1048 |
| 1.7925 |
1.8070 |
| H8 |
2.8505 |
3.5884 |
2.0417 |
4.0479 |
2.8539 |
1.0992 |
1.7925 |
| 1.7905 |
| H9 |
2.9134 |
3.5800 |
2.1153 |
4.3656 |
2.3766 |
1.1050 |
1.8070 |
1.7905 |
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Maximum atom distance is 5.1889Å
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 |
105.269 |
|
H1 |
O3 |
H5 |
108.490 |
|
H1 |
O3 |
C6 |
110.993 |
|
O2 |
H1 |
O3 |
171.168 |
|
O3 |
C6 |
H7 |
111.360 |
|
O3 |
C6 |
H8 |
106.317 |
|
O3 |
C6 |
H9 |
111.825 |
|
H5 |
O3 |
C6 |
108.461 |
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H7 |
C6 |
H8 |
108.841 |
|
H7 |
C6 |
H9 |
109.717 |
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H8 |
C6 |
H9 |
108.651 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.