|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.1208 |
0.3627 |
0.1410 |
|
-1.1087 |
0.3980 |
0.1420 |
| O2 |
-1.9325 |
-0.1010 |
-0.1191 |
|
-1.9367 |
-0.0630 |
-0.0664 |
| O3 |
0.7819 |
0.7500 |
0.1442 |
|
0.8016 |
0.7393 |
0.0737 |
| H4 |
-2.2747 |
-0.4533 |
0.7075 |
|
-2.2657 |
-0.3497 |
0.7904 |
| H5 |
0.7966 |
1.1826 |
-0.7157 |
|
0.8043 |
1.1115 |
-0.8141 |
| C6 |
1.2689 |
-0.5810 |
-0.0305 |
|
1.2546 |
-0.6117 |
-0.0202 |
| H7 |
2.2432 |
-0.5943 |
-0.5344 |
|
2.2154 |
-0.6826 |
-0.5446 |
| H8 |
1.3932 |
-1.0037 |
0.9696 |
|
1.3946 |
-0.9677 |
1.0035 |
| H9 |
0.5545 |
-1.1994 |
-0.5865 |
|
0.5130 |
-1.2496 |
-0.5152 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9703 |
1.9417 |
1.5225 |
2.2545 |
2.5750 |
3.5621 |
2.9789 |
2.4034 |
| O2 |
0.9703 |
| 2.8568 |
0.9615 |
3.0744 |
3.2384 |
4.2252 |
3.6139 |
2.7587 |
| O3 |
1.9417 |
2.8568 |
| 3.3328 |
0.9627 |
1.4280 |
2.0983 |
2.0323 |
2.0942 |
| H4 |
1.5225 |
0.9615 |
3.3328 |
| 3.7596 |
3.6218 |
4.6876 |
3.7182 |
3.1993 |
| H5 |
2.2545 |
3.0744 |
0.9627 |
3.7596 |
| 1.9500 |
2.2984 |
2.8241 |
2.3977 |
| C6 |
2.5750 |
3.2384 |
1.4280 |
3.6218 |
1.9500 |
|
1.0970 |
1.0928 |
1.0963 |
| H7 |
3.5621 |
4.2252 |
2.0983 |
4.6876 |
2.2984 |
1.0970 |
| 1.7753 |
1.7945 |
| H8 |
2.9789 |
3.6139 |
2.0323 |
3.7182 |
2.8241 |
1.0928 |
1.7753 |
| 1.7785 |
| H9 |
2.4034 |
2.7587 |
2.0942 |
3.1993 |
2.3977 |
1.0963 |
1.7945 |
1.7785 |
|
Maximum atom distance is 4.6876Å
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 |
104.025 |
|
H1 |
O3 |
H5 |
95.921 |
|
H1 |
O3 |
C6 |
98.517 |
|
O2 |
H1 |
O3 |
156.269 |
|
O3 |
C6 |
H7 |
111.742 |
|
O3 |
C6 |
H8 |
106.696 |
|
O3 |
C6 |
H9 |
111.447 |
|
H5 |
O3 |
C6 |
107.714 |
|
H7 |
C6 |
H8 |
108.334 |
|
H7 |
C6 |
H9 |
109.814 |
|
H8 |
C6 |
H9 |
108.667 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.