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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/LANL2DZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.1265 |
0.2407 |
0.0618 |
|
-1.1334 |
0.2137 |
-0.0236 |
| O2 |
2.0097 |
-0.2027 |
0.1033 |
|
-2.0057 |
-0.2501 |
-0.0705 |
| O3 |
-0.6236 |
0.7003 |
-0.0640 |
|
0.6069 |
0.7120 |
0.0895 |
| H4 |
2.5489 |
0.0049 |
-0.6843 |
|
-2.5316 |
-0.1009 |
0.7391 |
| H5 |
-1.0803 |
1.4706 |
0.3374 |
|
1.0344 |
1.5153 |
-0.2781 |
| C6 |
-1.4604 |
-0.5317 |
-0.0048 |
|
1.4731 |
-0.4920 |
-0.0569 |
| H7 |
-2.3843 |
-0.3992 |
-0.5912 |
|
2.4068 |
-0.3677 |
0.5156 |
| H8 |
-0.8365 |
-1.3158 |
-0.4486 |
|
0.8799 |
-1.3159 |
0.3559 |
| H9 |
-1.7007 |
-0.7916 |
1.0396 |
|
1.6955 |
-0.6872 |
-1.1192 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9891 |
1.8138 |
1.6234 |
2.5414 |
2.7006 |
3.6279 |
2.5567 |
3.1646 |
| O2 |
0.9891 |
| 2.7888 |
0.9768 |
3.5217 |
3.4873 |
4.4529 |
3.1055 |
3.8717 |
| O3 |
1.8138 |
2.7888 |
| 3.3065 |
0.9814 |
1.4905 |
2.1417 |
2.0635 |
2.1456 |
| H4 |
1.6234 |
0.9768 |
3.3065 |
| 4.0451 |
4.1018 |
4.9507 |
3.6416 |
4.6546 |
| H5 |
2.5414 |
3.5217 |
0.9814 |
4.0451 |
| 2.0666 |
2.4615 |
2.9054 |
2.4486 |
| C6 |
2.7006 |
3.4873 |
1.4905 |
4.1018 |
2.0666 |
|
1.1023 |
1.0959 |
1.1027 |
| H7 |
3.6279 |
4.4529 |
2.1417 |
4.9507 |
2.4615 |
1.1023 |
| 1.8045 |
1.8113 |
| H8 |
2.5567 |
3.1055 |
2.0635 |
3.6416 |
2.9054 |
1.0959 |
1.8045 |
| 1.7990 |
| H9 |
3.1646 |
3.8717 |
2.1456 |
4.6546 |
2.4486 |
1.1027 |
1.8113 |
1.7990 |
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Maximum atom distance is 4.9507Å
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 |
111.336 |
|
H1 |
O3 |
H5 |
128.280 |
|
H1 |
O3 |
C6 |
109.240 |
|
O2 |
H1 |
O3 |
167.969 |
|
O3 |
C6 |
H7 |
110.493 |
|
O3 |
C6 |
H8 |
104.814 |
|
O3 |
C6 |
H9 |
110.783 |
|
H5 |
O3 |
C6 |
111.795 |
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H7 |
C6 |
H8 |
110.342 |
|
H7 |
C6 |
H9 |
110.459 |
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H8 |
C6 |
H9 |
109.815 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.