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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/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -0.9496 0.5042 -0.1858   0.9345 -0.5369 -0.1707
O2 -1.7636 -0.1163 -0.1142   1.7618 0.0699 -0.1666
O3 0.7084 0.7711 0.0757   -0.7209 -0.7480 0.1515
H4 -1.9913 -0.0606 0.8658   2.0143 0.0833 0.8088
H5 1.4430 1.3213 -0.3285   -1.4764 -1.3113 -0.1913
C6 1.0876 -0.6611 0.0019   -1.0742 0.6823 -0.0211
H7 1.7601 -0.9552 0.8293   -1.7187 1.0521 0.7981
H8 0.1015 -1.1487 0.0816   -0.0771 1.1535 -0.0032
H9 1.5518 -0.9329 -0.9653   -1.5585 0.8903 -0.9943
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 1.0260 1.6996 1.5843 2.5323 2.3545 3.2408 1.9770 2.9883
O2 1.0260 2.6333 1.0076 3.5206 2.9051 3.7430 2.1407 3.5189
O3 1.6996 2.6333 2.9333 1.0028 1.4834 2.1573 2.0135 2.1676
H4 1.5843 1.0076 2.9333 3.8897 3.2537 3.8567 2.4857 4.0825
H5 2.5323 3.5206 1.0028 3.8897 2.0409 2.5736 2.8405 2.3449
C6 2.3545 2.9051 1.4834 3.2537 2.0409 1.1060 1.1030 1.1067
H7 3.2408 3.7430 2.1573 3.8567 2.5736 1.1060 1.8296 1.8068
H8 1.9770 2.1407 2.0135 2.4857 2.8405 1.1030 1.8296 1.8016
H9 2.9883 3.5189 2.1676 4.0825 2.3449 1.1067 1.8068 1.8016
Maximum atom distance is 4.0825Å between atoms H4 and H9.
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 102.343 H1 O3 H5 137.623
H1 O3 C6 95.171 O2 H1 O3 149.106
O3 C6 H7 112.021 O3 C6 H8 101.227
O3 C6 H9 112.817 H5 O3 C6 108.809
H7 C6 H8 111.837 H7 C6 H9 109.480
H8 C6 H9 109.243

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