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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

PBEPBEultrafine_cp_opt/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.1725 0.1338 -0.0713   -1.1767 0.1056 -0.0453
O2 2.0782 -0.2084 0.1086   -2.0698 -0.2660 0.1393
O3 -0.6484 0.6654 -0.1080   0.6291 0.6853 -0.0971
H4 2.6139 0.0702 -0.6527   -2.6269 0.0240 -0.6022
H5 -0.7804 1.2382 0.6687   0.7613 1.2349 0.6962
C6 -1.5310 -0.4652 0.0036   1.5421 -0.4250 -0.0401
H7 -2.5909 -0.1523 0.0071   2.5936 -0.0849 -0.0454
H8 -1.3492 -1.0875 -0.8840   1.3592 -1.0217 -0.9450
H9 -1.3190 -1.0670 0.9060   1.3628 -1.0621 0.8449
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9848 1.8972 1.5555 2.3624 2.7701 3.7751 2.9174 2.9334
O2 0.9848 2.8714 0.9717 3.2524 3.6199 4.6705 3.6749 3.5937
O3 1.8972 2.8714 3.3606 0.9741 1.4386 2.1107 2.0410 2.1164
H4 1.5555 0.9717 3.3606 3.8251 4.2306 5.2512 4.1352 4.3807
H5 2.3624 3.2524 0.9741 3.8251 1.9766 2.3767 2.8536 2.3791
C6 2.7701 3.6199 1.4386 4.2306 1.9766 1.1051 1.0992 1.1051
H7 3.7751 4.6705 2.1107 5.2512 2.3767 1.1051 1.7918 1.8062
H8 2.9174 3.6749 2.0410 4.1352 2.8536 1.0992 1.7918 1.7904
H9 2.9334 3.5937 2.1164 4.3807 2.3791 1.1051 1.8062 1.7904
Maximum atom distance is 5.2512Å 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 105.325 H1 O3 H5 106.225
H1 O3 C6 111.541 O2 H1 O3 169.609
O3 C6 H7 111.478 O3 C6 H8 106.303
O3 C6 H9 111.942 H5 O3 C6 108.484
H7 C6 H8 108.751 H7 C6 H9 109.609
H8 C6 H9 108.623

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