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Geometry for H2OCH3OH (water methanol dimer) 1A C1

1910171554
InChI=1S/CH4O.H2O/c1-2;/h2H,1H3;1H2 INChIKey=GBMDVOWEEQVZKZ-UHFFFAOYSA-N

B3LYPultrafine/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.2134 0.1098 -0.0294   -1.2146 0.0808 0.0590
O2 2.1224 -0.2034 0.1084   -2.1195 -0.2423 -0.0830
O3 -0.6299 0.6232 -0.0989   0.6186 0.6288 0.1294
H4 2.6067 0.0632 -0.6773   -2.5935 -0.0400 0.7278
H5 -0.8240 1.2877 0.5681   0.7857 1.3410 -0.4945
C6 -1.5808 -0.4403 0.0039   1.5892 -0.4041 -0.0628
H7 -2.5958 -0.0843 -0.1856   2.6001 -0.0395 0.1317
H8 -1.3162 -1.1695 -0.7576   1.3549 -1.1887 0.6522
H9 -1.5398 -0.9239 0.9822   1.5388 -0.8214 -1.0707
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9712 1.9147 1.5373 2.4281 2.8480 3.8173 2.9268 3.1100
O2 0.9712 2.8812 0.9607 3.3341 3.7122 4.7288 3.6753 3.8333
O3 1.9147 2.8812 3.3352 0.9613 1.4303 2.0911 2.0295 2.0953
H4 1.5373 0.9607 3.3352 3.8497 4.2723 5.2278 4.1129 4.5740
H5 2.4281 3.3341 0.9613 3.8497 1.9690 2.3643 2.8351 2.3612
C6 2.8480 3.7122 1.4303 4.2723 1.9690 1.0921 1.0871 1.0921
H7 3.8173 4.7288 2.0911 5.2278 2.3643 1.0921 1.7726 1.7843
H8 2.9268 3.6753 2.0295 4.1129 2.8351 1.0871 1.7726 1.7712
H9 3.1100 3.8333 2.0953 4.5740 2.3612 1.0921 1.7843 1.7712
Maximum atom distance is 5.2278Å between atoms H4 and H7.
picture of water methanol dimer
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H4 105.444 H1 O3 H5 110.768
H1 O3 C6 115.979 O2 H1 O3 173.023
O3 C6 H7 111.291 O3 C6 H8 106.658
O3 C6 H9 111.635 H5 O3 C6 109.258
H7 C6 H8 108.863 H7 C6 H9 109.550
H8 C6 H9 108.738

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.