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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/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.9503 |
0.5042 |
-0.1882 |
|
0.9351 |
-0.5370 |
-0.1730 |
| O2 |
-1.7638 |
-0.1164 |
-0.1138 |
|
1.7621 |
0.0700 |
-0.1663 |
| O3 |
0.7079 |
0.7709 |
0.0746 |
|
-0.7205 |
-0.7478 |
0.1505 |
| H4 |
-1.9886 |
-0.0597 |
0.8669 |
|
2.0116 |
0.0825 |
0.8100 |
| H5 |
1.4456 |
1.3222 |
-0.3224 |
|
-1.4789 |
-1.3117 |
-0.1850 |
| C6 |
1.0877 |
-0.6609 |
0.0019 |
|
-1.0743 |
0.6822 |
-0.0211 |
| H7 |
1.7583 |
-0.9553 |
0.8308 |
|
-1.7169 |
1.0523 |
0.7995 |
| H8 |
0.1015 |
-1.1487 |
0.0796 |
|
-0.0772 |
1.1533 |
-0.0053 |
| H9 |
1.5541 |
-0.9329 |
-0.9642 |
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-1.5608 |
0.8904 |
-0.9932 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
1.0259 |
1.7000 |
1.5840 |
2.5352 |
2.3552 |
3.2411 |
1.9774 |
2.9899 |
| O2 |
1.0259 |
| 2.6329 |
1.0077 |
3.5233 |
2.9054 |
3.7418 |
2.1407 |
3.5212 |
| O3 |
1.7000 |
2.6329 |
| 2.9307 |
1.0028 |
1.4831 |
2.1575 |
2.0131 |
2.1675 |
| H4 |
1.5840 |
1.0077 |
2.9307 |
| 3.8881 |
3.2517 |
3.8526 |
2.4848 |
4.0825 |
| H5 |
2.5352 |
3.5233 |
1.0028 |
3.8881 |
| 2.0411 |
2.5719 |
2.8414 |
2.3472 |
| C6 |
2.3552 |
2.9054 |
1.4831 |
3.2517 |
2.0411 |
|
1.1061 |
1.1030 |
1.1067 |
| H7 |
3.2411 |
3.7418 |
2.1575 |
3.8526 |
2.5719 |
1.1061 |
| 1.8294 |
1.8068 |
| H8 |
1.9774 |
2.1407 |
2.0131 |
2.4848 |
2.8414 |
1.1030 |
1.8294 |
| 1.8017 |
| H9 |
2.9899 |
3.5212 |
2.1675 |
4.0825 |
2.3472 |
1.1067 |
1.8068 |
1.8017 |
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Maximum atom distance is 4.0825Å
between atoms H4 and H9.
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 |
102.321 |
|
H1 |
O3 |
H5 |
137.951 |
|
H1 |
O3 |
C6 |
95.207 |
|
O2 |
H1 |
O3 |
149.006 |
|
O3 |
C6 |
H7 |
112.050 |
|
O3 |
C6 |
H8 |
101.216 |
|
O3 |
C6 |
H9 |
112.825 |
|
H5 |
O3 |
C6 |
108.846 |
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H7 |
C6 |
H8 |
111.816 |
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H7 |
C6 |
H9 |
109.471 |
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H8 |
C6 |
H9 |
109.246 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.