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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
MP2_cp_opt/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.2312 |
0.1889 |
-0.0119 |
|
-1.2346 |
0.1650 |
0.0162 |
| O2 |
2.1104 |
-0.2063 |
0.0990 |
|
-2.1041 |
-0.2521 |
0.1229 |
| O3 |
-0.6981 |
0.6787 |
-0.0903 |
|
0.6835 |
0.6957 |
-0.0704 |
| H4 |
2.6489 |
0.1526 |
-0.6131 |
|
-2.6612 |
0.1280 |
-0.5635 |
| H5 |
-1.0109 |
1.3204 |
0.5588 |
|
0.9949 |
1.3134 |
0.6022 |
| C6 |
-1.5098 |
-0.5017 |
-0.0023 |
|
1.5188 |
-0.4713 |
-0.0490 |
| H7 |
-2.5495 |
-0.2818 |
-0.2451 |
|
2.5500 |
-0.2202 |
-0.2980 |
| H8 |
-1.1099 |
-1.1965 |
-0.7334 |
|
1.1200 |
-1.1400 |
-0.8045 |
| H9 |
-1.4489 |
-0.9527 |
0.9883 |
|
1.4830 |
-0.9677 |
0.9209 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9703 |
1.9921 |
1.5403 |
2.5755 |
2.8267 |
3.8171 |
2.8144 |
3.0801 |
| O2 |
0.9703 |
| 2.9507 |
0.9623 |
3.5049 |
3.6336 |
4.6732 |
3.4704 |
3.7439 |
| O3 |
1.9921 |
2.9507 |
| 3.4282 |
0.9648 |
1.4353 |
2.0915 |
2.0247 |
2.0949 |
| H4 |
1.5403 |
0.9623 |
3.4282 |
| 4.0164 |
4.2540 |
5.2295 |
3.9954 |
4.5364 |
| H5 |
2.5755 |
3.5049 |
0.9648 |
4.0164 |
| 1.9707 |
2.3623 |
2.8309 |
2.3544 |
| C6 |
2.8267 |
3.6336 |
1.4353 |
4.2540 |
1.9707 |
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1.0901 |
1.0850 |
1.0901 |
| H7 |
3.8171 |
4.6732 |
2.0915 |
5.2295 |
2.3623 |
1.0901 |
| 1.7741 |
1.7841 |
| H8 |
2.8144 |
3.4704 |
2.0247 |
3.9954 |
2.8309 |
1.0850 |
1.7741 |
| 1.7716 |
| H9 |
3.0801 |
3.7439 |
2.0949 |
4.5364 |
2.3544 |
1.0901 |
1.7841 |
1.7716 |
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Maximum atom distance is 5.2295Å
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 |
105.700 |
|
H1 |
O3 |
H5 |
116.810 |
|
H1 |
O3 |
C6 |
110.064 |
|
O2 |
H1 |
O3 |
169.175 |
|
O3 |
C6 |
H7 |
111.086 |
|
O3 |
C6 |
H8 |
106.075 |
|
O3 |
C6 |
H9 |
111.370 |
|
H5 |
O3 |
C6 |
108.807 |
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H7 |
C6 |
H8 |
109.306 |
|
H7 |
C6 |
H9 |
109.825 |
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H8 |
C6 |
H9 |
109.079 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.