|
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
B3LYPultrafine/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.1809 |
0.1200 |
-0.0343 |
|
-1.1839 |
-0.0917 |
-0.0040 |
| O2 |
2.0887 |
-0.2070 |
0.1073 |
|
-2.0800 |
0.2616 |
0.1485 |
| O3 |
-0.6295 |
0.6410 |
-0.1009 |
|
0.6113 |
-0.6590 |
-0.0961 |
| H4 |
2.5959 |
0.0736 |
-0.6630 |
|
-2.6117 |
-0.0286 |
-0.6015 |
| H5 |
-0.8196 |
1.2857 |
0.5924 |
|
0.8021 |
-1.2878 |
0.6115 |
| C6 |
-1.5497 |
-0.4527 |
0.0033 |
|
1.5598 |
0.4141 |
-0.0453 |
| H7 |
-2.5831 |
-0.1170 |
-0.1436 |
|
2.5811 |
0.0489 |
-0.2055 |
| H8 |
-1.2890 |
-1.1535 |
-0.7914 |
|
1.2975 |
1.0977 |
-0.8543 |
| H9 |
-1.4607 |
-0.9646 |
0.9688 |
|
1.5057 |
0.9559 |
0.9063 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9753 |
1.8850 |
1.5491 |
2.3987 |
2.7903 |
3.7731 |
2.8802 |
3.0266 |
| O2 |
0.9753 |
| 2.8550 |
0.9641 |
3.3048 |
3.6482 |
4.6794 |
3.6211 |
3.7302 |
| O3 |
1.8850 |
2.8550 |
| 3.3228 |
0.9657 |
1.4331 |
2.0960 |
2.0327 |
2.1007 |
| H4 |
1.5491 |
0.9641 |
3.3228 |
| 3.8356 |
4.2317 |
5.2085 |
4.0761 |
4.4940 |
| H5 |
2.3987 |
3.3048 |
0.9657 |
3.8356 |
| 1.9754 |
2.3705 |
2.8434 |
2.3699 |
| C6 |
2.7903 |
3.6482 |
1.4331 |
4.2317 |
1.9754 |
|
1.0964 |
1.0911 |
1.0964 |
| H7 |
3.7731 |
4.6794 |
2.0960 |
5.2085 |
2.3705 |
1.0964 |
| 1.7801 |
1.7932 |
| H8 |
2.8802 |
3.6211 |
2.0327 |
4.0761 |
2.8434 |
1.0911 |
1.7801 |
| 1.7786 |
| H9 |
3.0266 |
3.7302 |
2.1007 |
4.4940 |
2.3699 |
1.0964 |
1.7932 |
1.7786 |
|
Maximum atom distance is 5.2085Å
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 |
106.025 |
|
H1 |
O3 |
H5 |
110.383 |
|
H1 |
O3 |
C6 |
113.780 |
|
O2 |
H1 |
O3 |
172.648 |
|
O3 |
C6 |
H7 |
111.213 |
|
O3 |
C6 |
H8 |
106.484 |
|
O3 |
C6 |
H9 |
111.600 |
|
H5 |
O3 |
C6 |
109.323 |
|
H7 |
C6 |
H8 |
108.924 |
|
H7 |
C6 |
H9 |
109.719 |
|
H8 |
C6 |
H9 |
108.790 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.