|
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 CH3OHH2O (methanol water dimer)
1A' C1
1910171554
InChI=1S/CH4O.H2O/c1-2;/h2H,1H3;1H2 INChIKey=GBMDVOWEEQVZKZ-UHFFFAOYSA-N
MP2_cp_opt/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.0000 |
0.4163 |
0.0000 |
|
-0.1110 |
-0.4012 |
0.0000 |
| O2 |
-0.9666 |
0.3843 |
0.0000 |
|
0.8291 |
-0.6282 |
0.0000 |
| O3 |
1.9594 |
0.5464 |
0.0000 |
|
-2.0342 |
-0.0039 |
0.0000 |
| C4 |
-1.3542 |
-0.9804 |
0.0000 |
|
1.5667 |
0.5836 |
0.0000 |
| H5 |
2.3086 |
1.0203 |
0.7610 |
|
-2.4971 |
-0.3675 |
0.7610 |
| H6 |
2.3086 |
1.0203 |
-0.7610 |
|
-2.4971 |
-0.3675 |
-0.7610 |
| H7 |
-2.4409 |
-1.0053 |
0.0000 |
|
2.6206 |
0.3177 |
0.0000 |
| H8 |
-0.9967 |
-1.5074 |
-0.8876 |
|
1.3627 |
1.1869 |
-0.8876 |
| H9 |
-0.9967 |
-1.5074 |
0.8876 |
|
1.3627 |
1.1869 |
0.8876 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9671 |
1.9637 |
1.9454 |
2.5047 |
2.5047 |
2.8247 |
2.3413 |
2.3413 |
| O2 |
0.9671 |
| 2.9305 |
1.4186 |
3.4221 |
3.4221 |
2.0259 |
2.0898 |
2.0898 |
| O3 |
1.9637 |
2.9305 |
| 3.6484 |
0.9621 |
0.9621 |
4.6659 |
3.7074 |
3.7074 |
| C4 |
1.9454 |
1.4186 |
3.6484 |
| 4.2424 |
4.2424 |
1.0870 |
1.0924 |
1.0924 |
| H5 |
2.5047 |
3.4221 |
0.9621 |
4.2424 |
|
1.5221 |
5.2192 |
4.4758 |
4.1630 |
| H6 |
2.5047 |
3.4221 |
0.9621 |
4.2424 |
1.5221 |
| 5.2192 |
4.1630 |
4.4758 |
| H7 |
2.8247 |
2.0259 |
4.6659 |
1.0870 |
5.2192 |
5.2192 |
| 1.7679 |
1.7679 |
| H8 |
2.3413 |
2.0898 |
3.7074 |
1.0924 |
4.4758 |
4.1630 |
1.7679 |
| 1.7752 |
| H9 |
2.3413 |
2.0898 |
3.7074 |
1.0924 |
4.1630 |
4.4758 |
1.7679 |
1.7752 |
|
Maximum atom distance is 5.2192Å
between atoms H5 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 |
C4 |
107.755 |
|
H1 |
O3 |
H5 |
113.252 |
|
H1 |
O3 |
H6 |
113.252 |
|
O2 |
H1 |
O3 |
178.100 |
|
O2 |
C4 |
H7 |
107.169 |
|
O2 |
C4 |
H8 |
112.004 |
|
O2 |
C4 |
H9 |
112.004 |
|
H5 |
O3 |
H6 |
104.553 |
|
H7 |
C4 |
H8 |
108.428 |
|
H7 |
C4 |
H9 |
108.428 |
|
H8 |
C4 |
H9 |
108.683 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.