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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_cp_opt/6-311+G(3df,2pd)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.2236 |
0.1088 |
-0.0286 |
|
-1.2247 |
0.0814 |
0.0580 |
| O2 |
2.1320 |
-0.2020 |
0.1082 |
|
-2.1294 |
-0.2380 |
-0.0835 |
| O3 |
-0.6369 |
0.6228 |
-0.0989 |
|
0.6266 |
0.6276 |
0.1299 |
| H4 |
2.6141 |
0.0646 |
-0.6776 |
|
-2.6013 |
-0.0356 |
0.7274 |
| H5 |
-0.8308 |
1.2862 |
0.5682 |
|
0.7947 |
1.3387 |
-0.4936 |
| C6 |
-1.5843 |
-0.4407 |
0.0039 |
|
1.5921 |
-0.4067 |
-0.0626 |
| H7 |
-2.6001 |
-0.0874 |
-0.1848 |
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2.6044 |
-0.0462 |
0.1316 |
| H8 |
-1.3194 |
-1.1696 |
-0.7575 |
|
1.3561 |
-1.1911 |
0.6517 |
| H9 |
-1.5424 |
-0.9249 |
0.9817 |
|
1.5407 |
-0.8239 |
-1.0704 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9698 |
1.9316 |
1.5351 |
2.4419 |
2.8614 |
3.8320 |
2.9381 |
3.1209 |
| O2 |
0.9698 |
| 2.8966 |
0.9597 |
3.3473 |
3.7254 |
4.7426 |
3.6875 |
3.8453 |
| O3 |
1.9316 |
2.8966 |
| 3.3490 |
0.9605 |
1.4279 |
2.0895 |
2.0279 |
2.0936 |
| H4 |
1.5351 |
0.9597 |
3.3490 |
| 3.8616 |
4.2832 |
5.2397 |
4.1233 |
4.5835 |
| H5 |
2.4419 |
3.3473 |
0.9605 |
3.8616 |
| 1.9667 |
2.3631 |
2.8332 |
2.3593 |
| C6 |
2.8614 |
3.7254 |
1.4279 |
4.2832 |
1.9667 |
|
1.0920 |
1.0868 |
1.0919 |
| H7 |
3.8320 |
4.7426 |
2.0895 |
5.2397 |
2.3631 |
1.0920 |
| 1.7718 |
1.7836 |
| H8 |
2.9381 |
3.6875 |
2.0279 |
4.1233 |
2.8332 |
1.0868 |
1.7718 |
| 1.7704 |
| H9 |
3.1209 |
3.8453 |
2.0936 |
4.5835 |
2.3593 |
1.0919 |
1.7836 |
1.7704 |
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Maximum atom distance is 5.2397Å
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 |
105.421 |
|
H1 |
O3 |
H5 |
110.667 |
|
H1 |
O3 |
C6 |
115.990 |
|
O2 |
H1 |
O3 |
173.064 |
|
O3 |
C6 |
H7 |
111.331 |
|
O3 |
C6 |
H8 |
106.702 |
|
O3 |
C6 |
H9 |
111.673 |
|
H5 |
O3 |
C6 |
109.296 |
|
H7 |
C6 |
H8 |
108.821 |
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H7 |
C6 |
H9 |
109.508 |
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H8 |
C6 |
H9 |
108.697 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.