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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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Geometry for CH3OHH2O (methanol water dimer)
1A' C1
1910171554
InChI=1S/CH4O.H2O/c1-2;/h2H,1H3;1H2 INChIKey=GBMDVOWEEQVZKZ-UHFFFAOYSA-N
B3LYPultrafine_cp_opt/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.0000 |
0.4582 |
0.0000 |
|
-0.2123 |
-0.4061 |
0.0000 |
| O2 |
-0.9838 |
0.2365 |
0.0000 |
|
0.7623 |
-0.6653 |
0.0000 |
| O3 |
1.7179 |
0.8815 |
0.0000 |
|
-1.9308 |
0.0146 |
0.0000 |
| C4 |
-1.1062 |
-1.2026 |
0.0000 |
|
1.5375 |
0.5533 |
0.0000 |
| H5 |
2.1365 |
1.3122 |
0.7912 |
|
-2.5013 |
-0.1731 |
0.7912 |
| H6 |
2.1365 |
1.3122 |
-0.7912 |
|
-2.5013 |
-0.1731 |
-0.7912 |
| H7 |
-2.1770 |
-1.4306 |
0.0000 |
|
2.5920 |
0.2593 |
0.0000 |
| H8 |
-0.6659 |
-1.6903 |
-0.8880 |
|
1.3732 |
1.1894 |
-0.8880 |
| H9 |
-0.6659 |
-1.6903 |
0.8880 |
|
1.3732 |
1.1894 |
0.8880 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| H1 |
|
1.0084 |
1.7693 |
1.9955 |
2.4331 |
2.4331 |
2.8822 |
2.4183 |
2.4183 |
| O2 |
1.0084 |
| 2.7776 |
1.4443 |
3.3940 |
3.3940 |
2.0501 |
2.1452 |
2.1452 |
| O3 |
1.7693 |
2.7776 |
| 3.5099 |
0.9933 |
0.9933 |
4.5295 |
3.6174 |
3.6174 |
| C4 |
1.9955 |
1.4443 |
3.5099 |
| 4.1792 |
4.1792 |
1.0947 |
1.1047 |
1.1047 |
| H5 |
2.4331 |
3.3940 |
0.9933 |
4.1792 |
|
1.5823 |
5.1725 |
4.4371 |
4.1083 |
| H6 |
2.4331 |
3.3940 |
0.9933 |
4.1792 |
1.5823 |
| 5.1725 |
4.1083 |
4.4371 |
| H7 |
2.8822 |
2.0501 |
4.5295 |
1.0947 |
5.1725 |
5.1725 |
| 1.7718 |
1.7718 |
| H8 |
2.4183 |
2.1452 |
3.6174 |
1.1047 |
4.4371 |
4.1083 |
1.7718 |
| 1.7760 |
| H9 |
2.4183 |
2.1452 |
3.6174 |
1.1047 |
4.1083 |
4.4371 |
1.7718 |
1.7760 |
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Maximum atom distance is 5.1725Å
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 |
107.566 |
|
H1 |
O3 |
H5 |
120.858 |
|
H1 |
O3 |
H6 |
120.858 |
|
O2 |
H1 |
O3 |
178.860 |
|
O2 |
C4 |
H7 |
106.889 |
|
O2 |
C4 |
H8 |
113.960 |
|
O2 |
C4 |
H9 |
113.960 |
|
H5 |
O3 |
H6 |
105.592 |
|
H7 |
C4 |
H8 |
107.330 |
|
H7 |
C4 |
H9 |
107.330 |
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H8 |
C4 |
H9 |
107.004 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.