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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/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.1023 |
0.3378 |
0.1626 |
|
1.1000 |
-0.3465 |
0.1601 |
| O2 |
-1.9229 |
-0.1111 |
-0.1207 |
|
1.9207 |
0.0637 |
-0.1764 |
| O3 |
0.7690 |
0.7519 |
0.1416 |
|
-0.7784 |
-0.7239 |
0.2166 |
| H4 |
-2.3199 |
-0.4176 |
0.7073 |
|
2.3448 |
0.4230 |
0.6163 |
| H5 |
0.7338 |
1.1661 |
-0.7351 |
|
-0.7736 |
-1.2029 |
-0.6272 |
| C6 |
1.2797 |
-0.5745 |
-0.0277 |
|
-1.2695 |
0.5961 |
-0.0389 |
| H7 |
2.2563 |
-0.5713 |
-0.5290 |
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-2.2588 |
0.5750 |
-0.5142 |
| H8 |
1.4079 |
-0.9868 |
0.9761 |
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-1.3639 |
1.0844 |
0.9340 |
| H9 |
0.5770 |
-1.2078 |
-0.5829 |
|
-0.5704 |
1.1722 |
-0.6572 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9773 |
1.9167 |
1.5329 |
2.2053 |
2.5578 |
3.5476 |
2.9525 |
2.4010 |
| O2 |
0.9773 |
| 2.8390 |
0.9681 |
3.0111 |
3.2372 |
4.2242 |
3.6144 |
2.7687 |
| O3 |
1.9167 |
2.8390 |
| 3.3510 |
0.9703 |
1.4314 |
2.1006 |
2.0316 |
2.0981 |
| H4 |
1.5329 |
0.9681 |
3.3510 |
| 3.7301 |
3.6772 |
4.7428 |
3.7806 |
3.2682 |
| H5 |
2.2053 |
3.0111 |
0.9703 |
3.7301 |
| 1.9566 |
2.3193 |
2.8315 |
2.3839 |
| C6 |
2.5578 |
3.2372 |
1.4314 |
3.6772 |
1.9566 |
|
1.0978 |
1.0927 |
1.0968 |
| H7 |
3.5476 |
4.2242 |
2.1006 |
4.7428 |
2.3193 |
1.0978 |
| 1.7770 |
1.7966 |
| H8 |
2.9525 |
3.6144 |
2.0316 |
3.7806 |
2.8315 |
1.0927 |
1.7770 |
| 1.7803 |
| H9 |
2.4010 |
2.7687 |
2.0981 |
3.2682 |
2.3839 |
1.0968 |
1.7966 |
1.7803 |
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Maximum atom distance is 4.7428Å
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 |
103.995 |
|
H1 |
O3 |
H5 |
93.824 |
|
H1 |
O3 |
C6 |
98.592 |
|
O2 |
H1 |
O3 |
156.321 |
|
O3 |
C6 |
H7 |
111.637 |
|
O3 |
C6 |
H8 |
106.427 |
|
O3 |
C6 |
H9 |
111.491 |
|
H5 |
O3 |
C6 |
107.560 |
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H7 |
C6 |
H8 |
108.435 |
|
H7 |
C6 |
H9 |
109.907 |
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H8 |
C6 |
H9 |
108.802 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.