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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
B3LYPultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.1017 |
0.3364 |
0.1619 |
|
1.0986 |
-0.3474 |
0.1595 |
| O2 |
-1.9227 |
-0.1120 |
-0.1209 |
|
1.9207 |
0.0604 |
-0.1766 |
| O3 |
0.7687 |
0.7519 |
0.1412 |
|
-0.7796 |
-0.7221 |
0.2165 |
| H4 |
-2.3245 |
-0.4096 |
0.7081 |
|
2.3501 |
0.4103 |
0.6173 |
| H5 |
0.7361 |
1.1666 |
-0.7353 |
|
-0.7785 |
-1.2020 |
-0.6267 |
| C6 |
1.2800 |
-0.5745 |
-0.0272 |
|
-1.2685 |
0.5988 |
-0.0388 |
| H7 |
2.2578 |
-0.5709 |
-0.5262 |
|
-2.2590 |
0.5794 |
-0.5117 |
| H8 |
1.4058 |
-0.9869 |
0.9768 |
|
-1.3595 |
1.0880 |
0.9340 |
| H9 |
0.5788 |
-1.2077 |
-0.5841 |
|
-0.5697 |
1.1730 |
-0.6591 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9773 |
1.9161 |
1.5330 |
2.2072 |
2.5569 |
3.5472 |
2.9500 |
2.4010 |
| O2 |
0.9773 |
| 2.8387 |
0.9681 |
3.0136 |
3.2372 |
4.2250 |
3.6123 |
2.7699 |
| O3 |
1.9161 |
2.8387 |
| 3.3523 |
0.9702 |
1.4314 |
2.1006 |
2.0316 |
2.0982 |
| H4 |
1.5330 |
0.9681 |
3.3523 |
| 3.7330 |
3.6824 |
4.7483 |
3.7842 |
3.2766 |
| H5 |
2.2072 |
3.0136 |
0.9702 |
3.7330 |
| 1.9567 |
2.3191 |
2.8315 |
2.3844 |
| C6 |
2.5569 |
3.2372 |
1.4314 |
3.6824 |
1.9567 |
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1.0977 |
1.0927 |
1.0967 |
| H7 |
3.5472 |
4.2250 |
2.1006 |
4.7483 |
2.3191 |
1.0977 |
| 1.7770 |
1.7966 |
| H8 |
2.9500 |
3.6123 |
2.0316 |
3.7842 |
2.8315 |
1.0927 |
1.7770 |
| 1.7802 |
| H9 |
2.4010 |
2.7699 |
2.0982 |
3.2766 |
2.3844 |
1.0967 |
1.7966 |
1.7802 |
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Maximum atom distance is 4.7483Å
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 |
104.000 |
|
H1 |
O3 |
H5 |
93.998 |
|
H1 |
O3 |
C6 |
98.571 |
|
O2 |
H1 |
O3 |
156.405 |
|
O3 |
C6 |
H7 |
111.634 |
|
O3 |
C6 |
H8 |
106.425 |
|
O3 |
C6 |
H9 |
111.495 |
|
H5 |
O3 |
C6 |
107.565 |
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H7 |
C6 |
H8 |
108.436 |
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H7 |
C6 |
H9 |
109.909 |
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H8 |
C6 |
H9 |
108.799 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.