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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

HF/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 2.0218 0.5565 0.0001   -2.0143 0.5823 -0.0271
O2 2.3840 -0.3161 0.0000   -2.3878 -0.2855 -0.0227
O3 -0.3192 0.9443 -0.0000   0.3314 0.9400 -0.0056
H4 3.3235 -0.2377 0.0002   -3.3261 -0.1950 -0.0334
H5 -1.0301 1.5735 0.0002   1.0503 1.5601 -0.0038
C6 -0.8230 -0.2863 -0.0001   0.8192 -0.2969 0.0115
O7 -1.9830 -0.5219 0.0001   1.9760 -0.5473 0.0265
H8 -0.0314 -1.0240 -0.0003   0.0182 -1.0243 0.0098
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 O7 H8
H1 0.9448 2.3729 1.5248 3.2168 2.9670 4.1474 2.5910
O2 0.9448 2.9826 0.9427 3.9021 3.2071 4.3719 2.5171
O3 2.3729 2.9826 3.8296 0.9493 1.3297 2.2177 1.9892
H4 1.5248 0.9427 3.8296 4.7153 4.1468 5.3141 3.4459
H5 3.2168 3.9021 0.9493 4.7153 1.8713 2.3019 2.7829
C6 2.9670 3.2071 1.3297 4.1468 1.8713 1.1837 1.0820
O7 4.1474 4.3719 2.2177 5.3141 2.3019 1.1837 2.0152
H8 2.5910 2.5171 1.9892 3.4459 2.7829 1.0820 2.0152
Maximum atom distance is 5.3141Å 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 123.742
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H4 107.773 H1 O3 H5 147.893
H1 O3 C6 102.857 O2 H1 O3 121.953
O3 C6 H8 110.720 H5 O3 C6 109.251
O7 C6 H8 125.538

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