|
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 H2OCH3OCH3 (water dimethylether dimer)
1A C1
1910171554
InChI=1S/C2H8O2/c1-4(2)5-3/h3H,1-2H3 INChIKey=WQDVWPNTHIBVKR-UHFFFAOYSA-N
B3LYP/6-311+G(3df,2pd)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.5159 |
-0.1875 |
0.0492 |
|
-1.5150 |
-0.1989 |
-0.0256 |
| O2 |
2.4792 |
-0.1313 |
0.1343 |
|
-2.4800 |
-0.1497 |
-0.0945 |
| O3 |
-0.3856 |
-0.0603 |
-0.1806 |
|
0.3890 |
-0.0585 |
0.1739 |
| C4 |
-0.8643 |
1.2574 |
0.0310 |
|
0.8540 |
1.2642 |
-0.0372 |
| C5 |
-1.3588 |
-1.0603 |
0.0519 |
|
1.3658 |
-1.0493 |
-0.0809 |
| H6 |
2.8259 |
-0.2840 |
-0.7654 |
|
-2.8107 |
-0.3108 |
0.8097 |
| H7 |
-1.4735 |
1.3147 |
0.9381 |
|
1.4478 |
1.3319 |
-0.9537 |
| H8 |
0.0017 |
1.9055 |
0.1444 |
|
-0.0187 |
1.9063 |
-0.1322 |
| H9 |
-1.4629 |
1.5966 |
-0.8203 |
|
1.4639 |
1.6027 |
0.8064 |
| H10 |
-0.9023 |
-2.0189 |
-0.1830 |
|
0.9206 |
-2.0129 |
0.1553 |
| H11 |
-1.6797 |
-1.0604 |
1.0986 |
|
1.6696 |
-1.0404 |
-1.1326 |
| H12 |
-2.2355 |
-0.9156 |
-0.5880 |
|
2.2518 |
-0.9019 |
0.5455 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| H1 |
|
0.9687 |
1.9196 |
2.7844 |
3.0043 |
1.5456 |
3.4617 |
2.5851 |
3.5794 |
3.0423 |
3.4750 |
3.8742 |
| O2 |
0.9687 |
| 2.8830 |
3.6219 |
3.9497 |
0.9762 |
4.2850 |
3.2073 |
4.4087 |
3.8857 |
4.3692 |
4.8338 |
| O3 |
1.9196 |
2.8830 |
|
1.4179 |
1.4146 |
3.2719 |
2.0799 |
2.0298 |
2.0772 |
2.0256 |
2.0764 |
2.0784 |
| C4 |
2.7844 |
3.6219 |
1.4179 |
| 2.3699 |
4.0777 |
1.0942 |
1.0876 |
1.0946 |
3.2835 |
2.6789 |
2.6430 |
| C5 |
3.0043 |
3.9497 |
1.4146 |
2.3699 |
| 4.3338 |
2.5375 |
3.2643 |
2.7983 |
1.0874 |
1.0948 |
1.0950 |
| H6 |
1.5456 |
0.9762 |
3.2719 |
4.0777 |
4.3338 |
| 4.8931 |
3.6875 |
4.6833 |
4.1531 |
4.9374 |
5.1037 |
| H7 |
3.4617 |
4.2850 |
2.0799 |
1.0942 |
2.5375 |
4.8931 |
| 1.7763 |
1.7809 |
3.5632 |
2.3894 |
2.8078 |
| H8 |
2.5851 |
3.2073 |
2.0298 |
1.0876 |
3.2643 |
3.6875 |
1.7763 |
| 1.7807 |
4.0405 |
3.5404 |
3.6743 |
| H9 |
3.5794 |
4.4087 |
2.0772 |
1.0946 |
2.7983 |
4.6833 |
1.7809 |
1.7807 |
| 3.7138 |
3.2846 |
2.6386 |
| H10 |
3.0423 |
3.8857 |
2.0256 |
3.2835 |
1.0874 |
4.1531 |
3.5632 |
4.0405 |
3.7138 |
| 1.7792 |
1.7773 |
| H11 |
3.4750 |
4.3692 |
2.0764 |
2.6789 |
1.0948 |
4.9374 |
2.3894 |
3.5404 |
3.2846 |
1.7792 |
| 1.7817 |
| H12 |
3.8742 |
4.8338 |
2.0784 |
2.6430 |
1.0950 |
5.1037 |
2.8078 |
3.6743 |
2.6386 |
1.7773 |
1.7817 |
|
Maximum atom distance is 5.1037Å
between atoms H6 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
O3 |
C5 |
113.590 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H6 |
105.253 |
|
H1 |
O3 |
C4 |
112.215 |
|
H1 |
O3 |
C5 |
127.951 |
|
O2 |
H1 |
O3 |
172.642 |
|
O3 |
C4 |
H7 |
111.126 |
|
O3 |
C4 |
H8 |
107.496 |
|
O3 |
C4 |
H9 |
110.884 |
|
O3 |
C5 |
H10 |
107.390 |
|
O3 |
C5 |
H11 |
111.034 |
|
O3 |
C5 |
H12 |
111.184 |
|
H7 |
C4 |
H8 |
109.012 |
|
H7 |
C4 |
H9 |
108.906 |
|
H8 |
C4 |
H9 |
109.378 |
|
H10 |
C5 |
H11 |
109.237 |
|
H10 |
C5 |
H12 |
109.048 |
|
H11 |
C5 |
H12 |
108.903 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.