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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
B3LYP/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.1796 |
0.1225 |
-0.0334 |
|
-1.1827 |
-0.0942 |
-0.0030 |
| O2 |
2.0868 |
-0.2066 |
0.1074 |
|
-2.0781 |
0.2612 |
0.1485 |
| O3 |
-0.6307 |
0.6430 |
-0.1011 |
|
0.6126 |
-0.6611 |
-0.0963 |
| H4 |
2.5942 |
0.0711 |
-0.6638 |
|
-2.6100 |
-0.0262 |
-0.6024 |
| H5 |
-0.8224 |
1.2865 |
0.5929 |
|
0.8049 |
-1.2886 |
0.6119 |
| C6 |
-1.5466 |
-0.4546 |
0.0033 |
|
1.5567 |
0.4161 |
-0.0452 |
| H7 |
-2.5815 |
-0.1229 |
-0.1417 |
|
2.5797 |
0.0549 |
-0.2038 |
| H8 |
-1.2842 |
-1.1535 |
-0.7925 |
|
1.2927 |
1.0979 |
-0.8552 |
| H9 |
-1.4540 |
-0.9671 |
0.9681 |
|
1.4991 |
0.9585 |
0.9059 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9752 |
1.8849 |
1.5495 |
2.3990 |
2.7869 |
3.7707 |
2.8766 |
3.0209 |
| O2 |
0.9752 |
| 2.8548 |
0.9640 |
3.3058 |
3.6433 |
4.6757 |
3.6152 |
3.7224 |
| O3 |
1.8849 |
2.8548 |
| 3.3232 |
0.9656 |
1.4333 |
2.0961 |
2.0328 |
2.1008 |
| H4 |
1.5495 |
0.9640 |
3.3232 |
| 3.8379 |
4.2270 |
5.2056 |
4.0692 |
4.4865 |
| H5 |
2.3990 |
3.3058 |
0.9656 |
3.8379 |
| 1.9757 |
2.3708 |
2.8436 |
2.3703 |
| C6 |
2.7869 |
3.6433 |
1.4333 |
4.2270 |
1.9757 |
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1.0964 |
1.0911 |
1.0964 |
| H7 |
3.7707 |
4.6757 |
2.0961 |
5.2056 |
2.3708 |
1.0964 |
| 1.7801 |
1.7933 |
| H8 |
2.8766 |
3.6152 |
2.0328 |
4.0692 |
2.8436 |
1.0911 |
1.7801 |
| 1.7785 |
| H9 |
3.0209 |
3.7224 |
2.1008 |
4.4865 |
2.3703 |
1.0964 |
1.7933 |
1.7785 |
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Maximum atom distance is 5.2056Å
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 |
106.076 |
|
H1 |
O3 |
H5 |
110.413 |
|
H1 |
O3 |
C6 |
113.556 |
|
O2 |
H1 |
O3 |
172.650 |
|
O3 |
C6 |
H7 |
111.213 |
|
O3 |
C6 |
H8 |
106.483 |
|
O3 |
C6 |
H9 |
111.598 |
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H5 |
O3 |
C6 |
109.335 |
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H7 |
C6 |
H8 |
108.922 |
|
H7 |
C6 |
H9 |
109.729 |
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H8 |
C6 |
H9 |
108.786 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.