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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

B3LYP/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.1023 0.3378 0.1626   1.1000 -0.3465 0.1601
O2 -1.9229 -0.1111 -0.1207   1.9207 0.0637 -0.1764
O3 0.7690 0.7519 0.1416   -0.7784 -0.7239 0.2166
H4 -2.3199 -0.4176 0.7073   2.3448 0.4230 0.6163
H5 0.7338 1.1661 -0.7351   -0.7736 -1.2029 -0.6272
C6 1.2797 -0.5745 -0.0277   -1.2695 0.5961 -0.0389
H7 2.2563 -0.5713 -0.5290   -2.2588 0.5750 -0.5142
H8 1.4079 -0.9868 0.9761   -1.3639 1.0844 0.9340
H9 0.5770 -1.2078 -0.5829   -0.5704 1.1722 -0.6572
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9773 1.9167 1.5329 2.2053 2.5578 3.5476 2.9525 2.4010
O2 0.9773 2.8390 0.9681 3.0111 3.2372 4.2242 3.6144 2.7687
O3 1.9167 2.8390 3.3510 0.9703 1.4314 2.1006 2.0316 2.0981
H4 1.5329 0.9681 3.3510 3.7301 3.6772 4.7428 3.7806 3.2682
H5 2.2053 3.0111 0.9703 3.7301 1.9566 2.3193 2.8315 2.3839
C6 2.5578 3.2372 1.4314 3.6772 1.9566 1.0978 1.0927 1.0968
H7 3.5476 4.2242 2.1006 4.7428 2.3193 1.0978 1.7770 1.7966
H8 2.9525 3.6144 2.0316 3.7806 2.8315 1.0927 1.7770 1.7803
H9 2.4010 2.7687 2.0981 3.2682 2.3839 1.0968 1.7966 1.7803
Maximum atom distance is 4.7428Å 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 103.995 H1 O3 H5 93.824
H1 O3 C6 98.592 O2 H1 O3 156.321
O3 C6 H7 111.637 O3 C6 H8 106.427
O3 C6 H9 111.491 H5 O3 C6 107.560
H7 C6 H8 108.435 H7 C6 H9 109.907
H8 C6 H9 108.802

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