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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
PBEPBE/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.2597 |
-0.6820 |
0.1615 |
|
-1.2566 |
-0.6918 |
-0.1432 |
| O2 |
2.2428 |
-0.4032 |
0.1314 |
|
-2.2413 |
-0.4216 |
-0.0937 |
| O3 |
-0.3909 |
-0.2319 |
-0.1386 |
|
0.3953 |
-0.2294 |
0.1300 |
| C4 |
-0.1726 |
1.2194 |
0.0113 |
|
0.1620 |
1.2209 |
-0.0066 |
| C5 |
-1.7934 |
-0.6025 |
0.0435 |
|
1.7974 |
-0.5868 |
-0.0796 |
| H6 |
2.4495 |
-0.4553 |
-0.8535 |
|
-2.4298 |
-0.4817 |
0.8945 |
| H7 |
-0.5969 |
1.5974 |
0.9631 |
|
0.5658 |
1.6084 |
-0.9635 |
| H8 |
0.9288 |
1.2765 |
0.0299 |
|
-0.9400 |
1.2687 |
-0.0051 |
| H9 |
-0.6120 |
1.7843 |
-0.8338 |
|
0.6118 |
1.7843 |
0.8341 |
| H10 |
-1.8391 |
-1.6983 |
-0.0544 |
|
1.8542 |
-1.6827 |
0.0105 |
| H11 |
-2.1698 |
-0.3055 |
1.0438 |
|
2.1532 |
-0.2803 |
-1.0846 |
| H12 |
-2.4395 |
-0.1378 |
-0.7284 |
|
2.4534 |
-0.1214 |
0.6835 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| H1 |
|
1.0224 |
1.7370 |
2.3852 |
3.0564 |
1.5803 |
3.0471 |
1.9906 |
3.2521 |
3.2684 |
3.5612 |
3.8435 |
| O2 |
1.0224 |
| 2.6531 |
2.9123 |
4.0421 |
1.0078 |
3.5718 |
2.1351 |
3.7238 |
4.2865 |
4.5071 |
4.7681 |
| O3 |
1.7370 |
2.6531 |
|
1.4753 |
1.4620 |
2.9375 |
2.1453 |
2.0113 |
2.1441 |
2.0627 |
2.1373 |
2.1339 |
| C4 |
2.3852 |
2.9123 |
1.4753 |
| 2.4387 |
3.2293 |
1.1085 |
1.1030 |
1.1074 |
3.3608 |
2.7167 |
2.7437 |
| C5 |
3.0564 |
4.0421 |
1.4620 |
2.4387 |
| 4.3392 |
2.6678 |
3.3078 |
2.8040 |
1.1011 |
1.1093 |
1.1087 |
| H6 |
1.5803 |
1.0078 |
2.9375 |
3.2293 |
4.3392 |
| 4.0981 |
2.4683 |
3.7933 |
4.5361 |
4.9961 |
4.9010 |
| H7 |
3.0471 |
3.5718 |
2.1453 |
1.1085 |
2.6678 |
4.0981 |
| 1.8169 |
1.8067 |
3.6661 |
2.4701 |
3.0443 |
| H8 |
1.9906 |
2.1351 |
2.0113 |
1.1030 |
3.3078 |
2.4683 |
1.8169 |
| 1.8379 |
4.0643 |
3.6238 |
3.7311 |
| H9 |
3.2521 |
3.7238 |
2.1441 |
1.1074 |
2.8040 |
3.7933 |
1.8067 |
1.8379 |
| 3.7738 |
3.2124 |
2.6543 |
| H10 |
3.2684 |
4.2865 |
2.0627 |
3.3608 |
1.1011 |
4.5361 |
3.6661 |
4.0643 |
3.7738 |
| 1.8043 |
1.8027 |
| H11 |
3.5612 |
4.5071 |
2.1373 |
2.7167 |
1.1093 |
4.9961 |
2.4701 |
3.6238 |
3.2124 |
1.8043 |
| 1.8004 |
| H12 |
3.8435 |
4.7681 |
2.1339 |
2.7437 |
1.1087 |
4.9010 |
3.0443 |
3.7311 |
2.6543 |
1.8027 |
1.8004 |
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Maximum atom distance is 4.9961Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
O3 |
C5 |
112.251 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H6 |
102.230 |
|
H1 |
O3 |
C4 |
95.554 |
|
H1 |
O3 |
C5 |
145.525 |
|
O2 |
H1 |
O3 |
146.938 |
|
O3 |
C4 |
H7 |
111.472 |
|
O3 |
C4 |
H8 |
101.560 |
|
O3 |
C4 |
H9 |
111.442 |
|
O3 |
C5 |
H10 |
106.324 |
|
O3 |
C5 |
H11 |
111.711 |
|
O3 |
C5 |
H12 |
111.476 |
|
H7 |
C4 |
H8 |
110.486 |
|
H7 |
C4 |
H9 |
109.239 |
|
H8 |
C4 |
H9 |
112.497 |
|
H10 |
C5 |
H11 |
109.423 |
|
H10 |
C5 |
H12 |
109.331 |
|
H11 |
C5 |
H12 |
108.530 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.