|
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
B2PLYP/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.4377 |
-0.5080 |
0.0981 |
|
-1.4371 |
-0.5037 |
-0.1256 |
| O2 |
2.3873 |
-0.2972 |
0.1434 |
|
-2.3849 |
-0.2900 |
-0.1894 |
| O3 |
-0.4209 |
-0.1456 |
-0.2408 |
|
0.4157 |
-0.1467 |
0.2490 |
| C4 |
-0.4708 |
1.2474 |
0.0311 |
|
0.4752 |
1.2460 |
-0.0227 |
| C5 |
-1.6324 |
-0.8045 |
0.0791 |
|
1.6311 |
-0.8096 |
-0.0471 |
| H6 |
2.6981 |
-0.4602 |
-0.7574 |
|
-2.7137 |
-0.4515 |
0.7053 |
| H7 |
-0.7384 |
1.4372 |
1.0788 |
|
0.7635 |
1.4343 |
-1.0651 |
| H8 |
0.5296 |
1.6332 |
-0.1585 |
|
-0.5275 |
1.6349 |
0.1474 |
| H9 |
-1.2003 |
1.7486 |
-0.6180 |
|
1.1935 |
1.7453 |
0.6402 |
| H10 |
-1.4961 |
-1.8601 |
-0.1572 |
|
1.4870 |
-1.8646 |
0.1871 |
| H11 |
-1.8751 |
-0.6995 |
1.1449 |
|
1.8947 |
-0.7060 |
-1.1081 |
| H12 |
-2.4671 |
-0.4065 |
-0.5128 |
|
2.4555 |
-0.4137 |
0.5606 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| H1 |
|
0.9737 |
1.9237 |
2.5940 |
3.0844 |
1.5240 |
3.0792 |
2.3400 |
3.5446 |
3.2404 |
3.4796 |
3.9536 |
| O2 |
0.9737 |
| 2.8384 |
3.2507 |
4.0520 |
0.9668 |
3.6950 |
2.6960 |
4.1995 |
4.1968 |
4.3969 |
4.8997 |
| O3 |
1.9237 |
2.8384 |
|
1.4202 |
1.4157 |
3.1772 |
2.0850 |
2.0185 |
2.0827 |
2.0255 |
2.0837 |
2.0806 |
| C4 |
2.5940 |
3.2507 |
1.4202 |
| 2.3584 |
3.6851 |
1.0978 |
1.0888 |
1.0976 |
3.2777 |
2.6464 |
2.6489 |
| C5 |
3.0844 |
4.0520 |
1.4157 |
2.3584 |
| 4.4240 |
2.6123 |
3.2669 |
2.6816 |
1.0902 |
1.0982 |
1.0980 |
| H6 |
1.5240 |
0.9668 |
3.1772 |
3.6851 |
4.4240 |
| 4.3338 |
3.0731 |
4.4829 |
4.4622 |
4.9589 |
5.1713 |
| H7 |
3.0792 |
3.6950 |
2.0850 |
1.0978 |
2.6123 |
4.3338 |
| 1.7824 |
1.7859 |
3.6019 |
2.4212 |
2.9868 |
| H8 |
2.3400 |
2.6960 |
2.0185 |
1.0888 |
3.2669 |
3.0731 |
1.7824 |
| 1.7935 |
4.0381 |
3.5949 |
3.6422 |
| H9 |
3.5446 |
4.1995 |
2.0827 |
1.0976 |
2.6816 |
4.4829 |
1.7859 |
1.7935 |
| 3.6500 |
3.0914 |
2.5021 |
| H10 |
3.2404 |
4.1968 |
2.0255 |
3.2777 |
1.0902 |
4.4622 |
3.6019 |
4.0381 |
3.6500 |
| 1.7849 |
1.7839 |
| H11 |
3.4796 |
4.3969 |
2.0837 |
2.6464 |
1.0982 |
4.9589 |
2.4212 |
3.5949 |
3.0914 |
1.7849 |
| 1.7845 |
| H12 |
3.9536 |
4.8997 |
2.0806 |
2.6489 |
1.0980 |
5.1713 |
2.9868 |
3.6422 |
2.5021 |
1.7839 |
1.7845 |
|
Maximum atom distance is 5.1713Å
between atoms H6 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
O3 |
C5 |
112.534 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H6 |
103.514 |
|
H1 |
O3 |
C4 |
100.663 |
|
H1 |
O3 |
C5 |
134.370 |
|
O2 |
H1 |
O3 |
155.446 |
|
O3 |
C4 |
H7 |
111.149 |
|
O3 |
C4 |
H8 |
106.372 |
|
O3 |
C4 |
H9 |
110.977 |
|
O3 |
C5 |
H10 |
107.141 |
|
O3 |
C5 |
H11 |
111.344 |
|
O3 |
C5 |
H12 |
111.102 |
|
H7 |
C4 |
H8 |
109.203 |
|
H7 |
C4 |
H9 |
108.876 |
|
H8 |
C4 |
H9 |
110.234 |
|
H10 |
C5 |
H11 |
109.300 |
|
H10 |
C5 |
H12 |
109.220 |
|
H11 |
C5 |
H12 |
108.694 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.