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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
PBEPBEultrafine_cp_opt/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.1602 |
0.1310 |
0.0555 |
|
1.1579 |
0.1548 |
0.0426 |
| O2 |
-2.0741 |
-0.2044 |
-0.1098 |
|
2.0756 |
-0.1464 |
-0.1627 |
| O3 |
0.6721 |
0.6851 |
0.1096 |
|
-0.6851 |
0.6596 |
0.1695 |
| H4 |
-2.5573 |
0.0848 |
0.6872 |
|
2.5682 |
0.0987 |
0.6432 |
| H5 |
0.7901 |
1.1994 |
-0.7139 |
|
-0.8315 |
1.2264 |
-0.6140 |
| C6 |
1.4998 |
-0.4779 |
-0.0016 |
|
-1.4883 |
-0.5126 |
-0.0065 |
| H7 |
2.5727 |
-0.2184 |
-0.0942 |
|
-2.5684 |
-0.2732 |
-0.0607 |
| H8 |
1.3613 |
-1.0491 |
0.9291 |
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-1.3178 |
-1.1430 |
0.8795 |
| H9 |
1.2115 |
-1.1262 |
-0.8525 |
|
-1.2028 |
-1.0936 |
-0.9057 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9874 |
1.9150 |
1.5339 |
2.3531 |
2.7294 |
3.7522 |
2.9178 |
2.8337 |
| O2 |
0.9874 |
| 2.8950 |
0.9758 |
3.2464 |
3.5860 |
4.6469 |
3.6871 |
3.4923 |
| O3 |
1.9150 |
2.8950 |
| 3.3351 |
0.9780 |
1.4318 |
2.1143 |
2.0382 |
2.1207 |
| H4 |
1.5339 |
0.9758 |
3.3351 |
| 3.7961 |
4.1534 |
5.1980 |
4.0864 |
4.2474 |
| H5 |
2.3531 |
3.2464 |
0.9780 |
3.7961 |
| 1.9556 |
2.3605 |
2.8428 |
2.3675 |
| C6 |
2.7294 |
3.5860 |
1.4318 |
4.1534 |
1.9556 |
|
1.1077 |
1.1008 |
1.1079 |
| H7 |
3.7522 |
4.6469 |
2.1143 |
5.1980 |
2.3605 |
1.1077 |
| 1.7902 |
1.8033 |
| H8 |
2.9178 |
3.6871 |
2.0382 |
4.0864 |
2.8428 |
1.1008 |
1.7902 |
| 1.7896 |
| H9 |
2.8337 |
3.4923 |
2.1207 |
4.2474 |
2.3675 |
1.1079 |
1.8033 |
1.7896 |
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Maximum atom distance is 5.1980Å
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 |
102.760 |
|
H1 |
O3 |
H5 |
104.112 |
|
H1 |
O3 |
C6 |
108.415 |
|
O2 |
H1 |
O3 |
171.327 |
|
O3 |
C6 |
H7 |
112.096 |
|
O3 |
C6 |
H8 |
106.444 |
|
O3 |
C6 |
H9 |
112.611 |
|
H5 |
O3 |
C6 |
106.979 |
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H7 |
C6 |
H8 |
108.309 |
|
H7 |
C6 |
H9 |
108.960 |
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H8 |
C6 |
H9 |
108.241 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.