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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 CH3OHH2O (methanol water dimer)
1A' C1
1910171554
InChI=1S/CH4O.H2O/c1-2;/h2H,1H3;1H2 INChIKey=GBMDVOWEEQVZKZ-UHFFFAOYSA-N
PBEPBE/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.1883 |
0.3004 |
0.0000 |
|
-0.1788 |
-0.3062 |
0.0000 |
| O2 |
0.7117 |
0.6858 |
-0.0000 |
|
0.7330 |
-0.6630 |
-0.0000 |
| O3 |
-2.0352 |
-0.2347 |
0.0000 |
|
-2.0416 |
0.1703 |
0.0000 |
| C4 |
1.6531 |
-0.3811 |
0.0000 |
|
1.6403 |
0.4332 |
0.0000 |
| H5 |
-2.4633 |
0.1768 |
-0.7683 |
|
-2.4565 |
-0.2546 |
-0.7683 |
| H6 |
-2.4633 |
0.1769 |
0.7683 |
|
-2.4565 |
-0.2546 |
0.7683 |
| H7 |
2.6555 |
0.0674 |
-0.0000 |
|
2.6563 |
0.0166 |
-0.0000 |
| H8 |
1.5643 |
-1.0218 |
0.8960 |
|
1.5313 |
1.0707 |
0.8960 |
| H9 |
1.5643 |
-1.0218 |
-0.8960 |
|
1.5312 |
1.0707 |
-0.8960 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9791 |
1.9228 |
1.9635 |
2.4044 |
2.4044 |
2.8533 |
2.3712 |
2.3712 |
| O2 |
0.9791 |
| 2.8970 |
1.4229 |
3.3061 |
3.3061 |
2.0398 |
2.1085 |
2.1085 |
| O3 |
1.9228 |
2.8970 |
| 3.6912 |
0.9711 |
0.9711 |
4.7004 |
3.7920 |
3.7919 |
| C4 |
1.9635 |
1.4229 |
3.6912 |
| 4.2245 |
4.2246 |
1.0981 |
1.1050 |
1.1050 |
| H5 |
2.4044 |
3.3061 |
0.9711 |
4.2245 |
|
1.5366 |
5.1773 |
4.5198 |
4.2041 |
| H6 |
2.4044 |
3.3061 |
0.9711 |
4.2246 |
1.5366 |
| 5.1773 |
4.2042 |
4.5198 |
| H7 |
2.8533 |
2.0398 |
4.7004 |
1.0981 |
5.1773 |
5.1773 |
| 1.7832 |
1.7832 |
| H8 |
2.3712 |
2.1085 |
3.7920 |
1.1050 |
4.5198 |
4.2042 |
1.7832 |
| 1.7920 |
| H9 |
2.3712 |
2.1085 |
3.7919 |
1.1050 |
4.2041 |
4.5198 |
1.7832 |
1.7920 |
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Maximum atom distance is 5.1773Å
between atoms H6 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 |
C4 |
108.242 |
|
H1 |
O3 |
H5 |
107.790 |
|
H1 |
O3 |
H6 |
107.790 |
|
O2 |
H1 |
O3 |
172.975 |
|
O2 |
C4 |
H7 |
107.319 |
|
O2 |
C4 |
H8 |
112.429 |
|
O2 |
C4 |
H9 |
112.428 |
|
H5 |
O3 |
H6 |
104.598 |
|
H7 |
C4 |
H8 |
108.069 |
|
H7 |
C4 |
H9 |
108.069 |
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H8 |
C4 |
H9 |
108.351 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.