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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

MP2_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 1.2312 0.1889 -0.0119   -1.2346 0.1650 0.0162
O2 2.1104 -0.2063 0.0990   -2.1041 -0.2521 0.1229
O3 -0.6981 0.6787 -0.0903   0.6835 0.6957 -0.0704
H4 2.6489 0.1526 -0.6131   -2.6612 0.1280 -0.5635
H5 -1.0109 1.3204 0.5588   0.9949 1.3134 0.6022
C6 -1.5098 -0.5017 -0.0023   1.5188 -0.4713 -0.0490
H7 -2.5495 -0.2818 -0.2451   2.5500 -0.2202 -0.2980
H8 -1.1099 -1.1965 -0.7334   1.1200 -1.1400 -0.8045
H9 -1.4489 -0.9527 0.9883   1.4830 -0.9677 0.9209
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9703 1.9921 1.5403 2.5755 2.8267 3.8171 2.8144 3.0801
O2 0.9703 2.9507 0.9623 3.5049 3.6336 4.6732 3.4704 3.7439
O3 1.9921 2.9507 3.4282 0.9648 1.4353 2.0915 2.0247 2.0949
H4 1.5403 0.9623 3.4282 4.0164 4.2540 5.2295 3.9954 4.5364
H5 2.5755 3.5049 0.9648 4.0164 1.9707 2.3623 2.8309 2.3544
C6 2.8267 3.6336 1.4353 4.2540 1.9707 1.0901 1.0850 1.0901
H7 3.8171 4.6732 2.0915 5.2295 2.3623 1.0901 1.7741 1.7841
H8 2.8144 3.4704 2.0247 3.9954 2.8309 1.0850 1.7741 1.7716
H9 3.0801 3.7439 2.0949 4.5364 2.3544 1.0901 1.7841 1.7716
Maximum atom distance is 5.2295Å 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 105.700 H1 O3 H5 116.810
H1 O3 C6 110.064 O2 H1 O3 169.175
O3 C6 H7 111.086 O3 C6 H8 106.075
O3 C6 H9 111.370 H5 O3 C6 108.807
H7 C6 H8 109.306 H7 C6 H9 109.825
H8 C6 H9 109.079

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