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Geometry for H2OHCOOH (Water formic acid dimer 2) 1A C1

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

MP2/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.7976 0.4451 -0.0093   -1.7980 0.4438 -0.0060
O2 -2.3793 -0.3296 -0.0240   -2.3791 -0.3314 -0.0169
O3 0.1961 0.9437 0.0004   0.1954 0.9438 -0.0029
H4 -3.2715 -0.0014 0.1258   -3.2712 -0.0034 0.1342
C5 0.6735 -0.1809 0.0143   0.6737 -0.1803 0.0131
O6 1.9932 -0.4472 -0.0033   1.9935 -0.4458 -0.0071
H7 0.0896 -1.1012 0.0424   0.0905 -1.1010 0.0455
H8 2.4588 0.4075 -0.0293   2.4585 0.4092 -0.0368
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 O6 H7 H8
H1 0.9689 2.0551 1.5460 2.5493 3.8944 2.4404 4.2567
O2 0.9689 2.8731 0.9624 3.0567 4.3741 2.5875 4.8940
O3 2.0551 2.8731 3.5963 1.2218 2.2725 2.0481 2.3256
H4 1.5460 0.9624 3.5963 3.9507 5.2851 3.5375 5.7470
C5 2.5493 3.0567 1.2218 3.9507 1.3464 1.0903 1.8803
O6 3.8944 4.3741 2.2725 5.2851 1.3464 2.0133 0.9737
H7 2.4404 2.5875 2.0481 3.5375 1.0903 2.0133 2.8097
H8 4.2567 4.8940 2.3256 5.7470 1.8803 0.9737 2.8097
Maximum atom distance is 5.7470Å between atoms H4 and H8.
picture of Water formic acid dimer 2
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 O6 124.396
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H4 106.351 H1 O3 C5 98.964
O2 H1 O3 140.940 O3 C5 H7 124.611
C5 O6 H8 107.185 O6 C5 H7 110.993

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