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Geometry for H2OHCOOH (Water formic acid dimer 1) 1A C1

1910171554
InChI=1S/CH4O3/c2-1-4-5-3/h1,3-4H INChIKey=BGRYVUXAGIVYCH-UHFFFAOYSA-N

PBEPBEultrafine/6-311+G(3df,2pd)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.8801 0.4603 -0.0153   -1.8777 0.4699 -0.0023
O2 2.4407 -0.3314 -0.0753   -2.4428 -0.3183 0.0625
O3 -0.2443 0.9104 0.0120   0.2490 0.9090 -0.0203
H4 3.2486 -0.1017 0.4066   -3.2463 -0.0898 -0.4272
H5 -0.9477 1.5863 -0.0702   0.9553 1.5822 0.0592
C6 -0.8645 -0.3029 0.0387   0.8632 -0.3076 -0.0296
O7 -2.0579 -0.4578 -0.0211   2.0554 -0.4678 0.0399
H8 -0.1014 -1.0976 0.1223   0.0966 -1.0994 -0.1096
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 O7 H8
H1 0.9720 2.1717 1.5384 3.0442 2.8492 4.0436 2.5243
O2 0.9720 2.9596 0.9683 3.8934 3.3073 4.5007 2.6624
O3 2.1717 2.9596 3.6579 0.9789 1.3628 2.2720 2.0161
H4 1.5384 0.9683 3.6579 4.5481 4.1344 5.3356 3.5064
H5 3.0442 3.8934 0.9789 4.5481 1.8941 2.3266 2.8208
C6 2.8492 3.3073 1.3628 4.1344 1.8941 1.2049 1.1050
O7 4.0436 4.5007 2.2720 5.3356 2.3266 1.2049 2.0635
H8 2.5243 2.6624 2.0161 3.5064 2.8208 1.1050 2.0635
Maximum atom distance is 5.3356Å between atoms H4 and O7.
picture of Water formic acid dimer 1
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C6 O7 124.348
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H4 104.912 H1 O3 H5 147.658
H1 O3 C6 105.124 O2 H1 O3 137.209
O3 C6 H8 109.113 H5 O3 C6 106.818
O7 C6 H8 126.539

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