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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 H2OCH3OCH3 (water dimethylether dimer)
1A C1
1910171554
InChI=1S/C2H8O2/c1-4(2)5-3/h3H,1-2H3 INChIKey=WQDVWPNTHIBVKR-UHFFFAOYSA-N
HF/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.3606 |
-0.5648 |
0.1389 |
|
1.3672 |
-0.5540 |
0.1153 |
| O2 |
2.3108 |
-0.3569 |
0.1124 |
|
2.3152 |
-0.3377 |
0.0770 |
| O3 |
-0.3983 |
-0.1769 |
-0.0779 |
|
-0.3978 |
-0.1798 |
-0.0736 |
| C4 |
-0.3252 |
1.2610 |
0.0016 |
|
-0.3359 |
1.2581 |
0.0159 |
| C5 |
-1.7196 |
-0.7279 |
0.0235 |
|
-1.7128 |
-0.7430 |
0.0421 |
| H6 |
2.6306 |
-0.5567 |
-0.7772 |
|
2.6240 |
-0.5279 |
-0.8186 |
| H7 |
-0.7680 |
1.6211 |
0.9237 |
|
-0.7687 |
1.6073 |
0.9469 |
| H8 |
0.7263 |
1.4914 |
-0.0151 |
|
0.7132 |
1.4977 |
-0.0138 |
| H9 |
-0.8312 |
1.7203 |
-0.8403 |
|
-0.8578 |
1.7193 |
-0.8151 |
| H10 |
-1.6201 |
-1.8004 |
-0.0397 |
|
-1.6050 |
-1.8141 |
-0.0307 |
| H11 |
-2.1798 |
-0.4633 |
0.9693 |
|
-2.1617 |
-0.4896 |
0.9963 |
| H12 |
-2.3500 |
-0.3756 |
-0.7858 |
|
-2.3576 |
-0.3901 |
-0.7554 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| H1 |
|
0.9731 |
1.8141 |
2.4889 |
3.0867 |
1.5659 |
3.1504 |
2.1573 |
3.3143 |
3.2316 |
3.6379 |
3.8288 |
| O2 |
0.9731 |
| 2.7217 |
3.0949 |
4.0485 |
0.9662 |
3.7483 |
2.4379 |
3.8852 |
4.1904 |
4.5729 |
4.7466 |
| O3 |
1.8141 |
2.7217 |
|
1.4420 |
1.4353 |
3.1316 |
2.0911 |
2.0129 |
2.0900 |
2.0323 |
2.0862 |
2.0856 |
| C4 |
2.4889 |
3.0949 |
1.4420 |
| 2.4292 |
3.5563 |
1.0844 |
1.0766 |
1.0843 |
3.3243 |
2.7109 |
2.7200 |
| C5 |
3.0867 |
4.0485 |
1.4353 |
2.4292 |
| 4.4266 |
2.6895 |
3.3030 |
2.7439 |
1.0790 |
1.0845 |
1.0846 |
| H6 |
1.5659 |
0.9662 |
3.1316 |
3.5563 |
4.4266 |
| 4.3802 |
2.8986 |
4.1440 |
4.4899 |
5.1184 |
4.9839 |
| H7 |
3.1504 |
3.7483 |
2.0911 |
1.0844 |
2.6895 |
4.3802 |
| 1.7695 |
1.7679 |
3.6552 |
2.5179 |
3.0679 |
| H8 |
2.1573 |
2.4379 |
2.0129 |
1.0766 |
3.3030 |
2.8986 |
1.7695 |
| 1.7774 |
4.0426 |
3.6380 |
3.6802 |
| H9 |
3.3143 |
3.8852 |
2.0900 |
1.0843 |
2.7439 |
4.1440 |
1.7679 |
1.7774 |
| 3.6958 |
3.1402 |
2.5889 |
| H10 |
3.2316 |
4.1904 |
2.0323 |
3.3243 |
1.0790 |
4.4899 |
3.6552 |
4.0426 |
3.6958 |
| 1.7661 |
1.7662 |
| H11 |
3.6379 |
4.5729 |
2.0862 |
2.7109 |
1.0845 |
5.1184 |
2.5179 |
3.6380 |
3.1402 |
1.7661 |
| 1.7655 |
| H12 |
3.8288 |
4.7466 |
2.0856 |
2.7200 |
1.0846 |
4.9839 |
3.0679 |
3.6802 |
2.5889 |
1.7662 |
1.7655 |
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Maximum atom distance is 5.1184Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
O3 |
C5 |
115.188 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H6 |
107.703 |
|
H1 |
O3 |
C4 |
99.062 |
|
H1 |
O3 |
C5 |
143.330 |
|
O2 |
H1 |
O3 |
153.877 |
|
O3 |
C4 |
H7 |
110.933 |
|
O3 |
C4 |
H8 |
105.191 |
|
O3 |
C4 |
H9 |
110.847 |
|
O3 |
C5 |
H10 |
107.012 |
|
O3 |
C5 |
H11 |
111.010 |
|
O3 |
C5 |
H12 |
110.958 |
|
H7 |
C4 |
H8 |
109.937 |
|
H7 |
C4 |
H9 |
109.208 |
|
H8 |
C4 |
H9 |
110.679 |
|
H10 |
C5 |
H11 |
109.432 |
|
H10 |
C5 |
H12 |
109.437 |
|
H11 |
C5 |
H12 |
108.957 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.