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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
MP2_cp_opt/6-311+G(3df,2pd)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.1778 |
0.2359 |
-0.0161 |
|
-1.1840 |
0.2025 |
0.0183 |
| O2 |
2.0302 |
-0.2061 |
0.0949 |
|
-2.0215 |
-0.2691 |
0.1211 |
| O3 |
-0.7042 |
0.7028 |
-0.0915 |
|
0.6826 |
0.7266 |
-0.0665 |
| H4 |
2.5932 |
0.1852 |
-0.5736 |
|
-2.6082 |
0.1410 |
-0.5149 |
| H5 |
-1.0362 |
1.2984 |
0.5827 |
|
1.0113 |
1.2948 |
0.6325 |
| C6 |
-1.4249 |
-0.5240 |
-0.0042 |
|
1.4385 |
-0.4819 |
-0.0586 |
| H7 |
-2.4834 |
-0.3769 |
-0.2147 |
|
2.4881 |
-0.2935 |
-0.2804 |
| H8 |
-1.0028 |
-1.1830 |
-0.7549 |
|
1.0199 |
-1.1119 |
-0.8358 |
| H9 |
-1.3073 |
-0.9888 |
0.9738 |
|
1.3534 |
-1.0014 |
0.8950 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9666 |
1.9406 |
1.5220 |
2.5277 |
2.7114 |
3.7174 |
2.7045 |
2.9421 |
| O2 |
0.9666 |
| 2.8876 |
0.9576 |
3.4503 |
3.4711 |
4.5275 |
3.2979 |
3.5390 |
| O3 |
1.9406 |
2.8876 |
| 3.3724 |
0.9589 |
1.4255 |
2.0848 |
2.0213 |
2.0881 |
| H4 |
1.5220 |
0.9576 |
3.3724 |
| 3.9684 |
4.1197 |
5.1202 |
3.8517 |
4.3574 |
| H5 |
2.5277 |
3.4503 |
0.9589 |
3.9684 |
| 1.9537 |
2.3531 |
2.8192 |
2.3363 |
| C6 |
2.7114 |
3.4711 |
1.4255 |
4.1197 |
1.9537 |
|
1.0892 |
1.0845 |
1.0892 |
| H7 |
3.7174 |
4.5275 |
2.0848 |
5.1202 |
2.3531 |
1.0892 |
| 1.7703 |
1.7805 |
| H8 |
2.7045 |
3.2979 |
2.0213 |
3.8517 |
2.8192 |
1.0845 |
1.7703 |
| 1.7661 |
| H9 |
2.9421 |
3.5390 |
2.0881 |
4.3574 |
2.3363 |
1.0892 |
1.7805 |
1.7661 |
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Maximum atom distance is 5.1202Å
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 |
104.558 |
|
H1 |
O3 |
H5 |
117.253 |
|
H1 |
O3 |
C6 |
106.310 |
|
O2 |
H1 |
O3 |
165.878 |
|
O3 |
C6 |
H7 |
111.301 |
|
O3 |
C6 |
H8 |
106.489 |
|
O3 |
C6 |
H9 |
111.573 |
|
H5 |
O3 |
C6 |
108.453 |
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H7 |
C6 |
H8 |
109.056 |
|
H7 |
C6 |
H9 |
109.636 |
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H8 |
C6 |
H9 |
108.679 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.