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Geometry for CH3OHH2O (methanol water dimer) 1A' C1

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

B3LYPultrafine_cp_opt/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.0000 0.4582 0.0000   -0.2123 -0.4061 0.0000
O2 -0.9838 0.2365 0.0000   0.7623 -0.6653 0.0000
O3 1.7179 0.8815 0.0000   -1.9308 0.0146 0.0000
C4 -1.1062 -1.2026 0.0000   1.5375 0.5533 0.0000
H5 2.1365 1.3122 0.7912   -2.5013 -0.1731 0.7912
H6 2.1365 1.3122 -0.7912   -2.5013 -0.1731 -0.7912
H7 -2.1770 -1.4306 0.0000   2.5920 0.2593 0.0000
H8 -0.6659 -1.6903 -0.8880   1.3732 1.1894 -0.8880
H9 -0.6659 -1.6903 0.8880   1.3732 1.1894 0.8880
Atom - Atom Distances (Å)
  H1 O2 O3 C4 H5 H6 H7 H8 H9
H1 1.0084 1.7693 1.9955 2.4331 2.4331 2.8822 2.4183 2.4183
O2 1.0084 2.7776 1.4443 3.3940 3.3940 2.0501 2.1452 2.1452
O3 1.7693 2.7776 3.5099 0.9933 0.9933 4.5295 3.6174 3.6174
C4 1.9955 1.4443 3.5099 4.1792 4.1792 1.0947 1.1047 1.1047
H5 2.4331 3.3940 0.9933 4.1792 1.5823 5.1725 4.4371 4.1083
H6 2.4331 3.3940 0.9933 4.1792 1.5823 5.1725 4.1083 4.4371
H7 2.8822 2.0501 4.5295 1.0947 5.1725 5.1725 1.7718 1.7718
H8 2.4183 2.1452 3.6174 1.1047 4.4371 4.1083 1.7718 1.7760
H9 2.4183 2.1452 3.6174 1.1047 4.1083 4.4371 1.7718 1.7760
Maximum atom distance is 5.1725Å between atoms H5 and H7.
picture of methanol water 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 C4 107.566 H1 O3 H5 120.858
H1 O3 H6 120.858 O2 H1 O3 178.860
O2 C4 H7 106.889 O2 C4 H8 113.960
O2 C4 H9 113.960 H5 O3 H6 105.592
H7 C4 H8 107.330 H7 C4 H9 107.330
H8 C4 H9 107.004

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