return to home page 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

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
Maximum atom distance is 4.9961Å between atoms H6 and H11.
picture of water dimethylether dimer
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.