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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
B3LYP_cp_opt/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.5130 |
-0.0003 |
-0.0199 |
|
1.5131 |
0.0003 |
-0.0148 |
| O2 |
2.4728 |
-0.0003 |
0.1569 |
|
2.4685 |
0.0003 |
-0.2137 |
| O3 |
-0.4220 |
-0.0001 |
-0.3201 |
|
-0.4145 |
0.0001 |
0.3297 |
| C4 |
-1.0976 |
1.1781 |
0.0807 |
|
-1.0992 |
-1.1781 |
-0.0554 |
| C5 |
-1.0987 |
-1.1776 |
0.0808 |
|
-1.1003 |
1.1776 |
-0.0555 |
| H6 |
2.8659 |
-0.0009 |
-0.7276 |
|
2.8818 |
0.0009 |
0.6615 |
| H7 |
-1.2083 |
1.2283 |
1.1749 |
|
-1.2350 |
-1.2283 |
-1.1468 |
| H8 |
-0.4961 |
2.0259 |
-0.2561 |
|
-0.4901 |
-2.0259 |
0.2674 |
| H9 |
-2.0970 |
1.2401 |
-0.3768 |
|
-2.0878 |
-1.2401 |
0.4249 |
| H10 |
-0.4981 |
-2.0261 |
-0.2560 |
|
-0.4920 |
2.0261 |
0.2674 |
| H11 |
-1.2094 |
-1.2277 |
1.1750 |
|
-1.2361 |
1.2277 |
-1.1469 |
| H12 |
-2.0982 |
-1.2388 |
-0.3767 |
|
-2.0890 |
1.2388 |
0.4248 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| H1 |
|
0.9759 |
1.9581 |
2.8660 |
2.8666 |
1.5268 |
3.2160 |
2.8632 |
3.8338 |
2.8642 |
3.2165 |
3.8343 |
| O2 |
0.9759 |
| 2.9338 |
3.7606 |
3.7614 |
0.9680 |
4.0120 |
3.6181 |
4.7651 |
3.6194 |
4.0127 |
4.7658 |
| O3 |
1.9581 |
2.9338 |
|
1.4161 |
1.4161 |
3.3130 |
2.0886 |
2.0284 |
2.0850 |
2.0284 |
2.0886 |
2.0850 |
| C4 |
2.8660 |
3.7606 |
1.4161 |
| 2.3557 |
4.2134 |
1.1009 |
1.0927 |
1.1009 |
3.2771 |
2.6453 |
2.6555 |
| C5 |
2.8666 |
3.7614 |
1.4161 |
2.3557 |
| 4.2138 |
2.6453 |
3.2771 |
2.6555 |
1.0928 |
1.1009 |
1.1009 |
| H6 |
1.5268 |
0.9680 |
3.3130 |
4.2134 |
4.2138 |
| 4.6615 |
3.9539 |
5.1277 |
3.9547 |
4.6618 |
5.1281 |
| H7 |
3.2160 |
4.0120 |
2.0886 |
1.1009 |
2.6453 |
4.6615 |
| 1.7863 |
1.7882 |
3.6253 |
2.4560 |
3.0472 |
| H8 |
2.8632 |
3.6181 |
2.0284 |
1.0927 |
3.2771 |
3.9539 |
1.7863 |
| 1.7874 |
4.0520 |
3.6253 |
3.6386 |
| H9 |
3.8338 |
4.7651 |
2.0850 |
1.1009 |
2.6555 |
5.1277 |
1.7882 |
1.7874 |
| 3.6386 |
3.0473 |
2.4789 |
| H10 |
2.8642 |
3.6194 |
2.0284 |
3.2771 |
1.0928 |
3.9547 |
3.6253 |
4.0520 |
3.6386 |
| 1.7864 |
1.7874 |
| H11 |
3.2165 |
4.0127 |
2.0886 |
2.6453 |
1.1009 |
4.6618 |
2.4560 |
3.6253 |
3.0473 |
1.7864 |
| 1.7882 |
| H12 |
3.8343 |
4.7658 |
2.0850 |
2.6555 |
1.1009 |
5.1281 |
3.0472 |
3.6386 |
2.4789 |
1.7874 |
1.7882 |
|
Maximum atom distance is 5.1281Å
between atoms H6 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
O3 |
C5 |
112.563 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H6 |
103.519 |
|
H1 |
O3 |
C4 |
115.353 |
|
H1 |
O3 |
C5 |
115.390 |
|
O2 |
H1 |
O3 |
178.377 |
|
O3 |
C4 |
H7 |
111.545 |
|
O3 |
C4 |
H8 |
107.199 |
|
O3 |
C4 |
H9 |
111.249 |
|
O3 |
C5 |
H10 |
107.200 |
|
O3 |
C5 |
H11 |
111.545 |
|
O3 |
C5 |
H12 |
111.249 |
|
H7 |
C4 |
H8 |
109.040 |
|
H7 |
C4 |
H9 |
108.616 |
|
H8 |
C4 |
H9 |
109.141 |
|
H10 |
C5 |
H11 |
109.040 |
|
H10 |
C5 |
H12 |
109.141 |
|
H11 |
C5 |
H12 |
108.615 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.