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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/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.8395 0.4886 -0.1979   -1.8365 0.4958 -0.2075
O2 2.3750 -0.3253 -0.0935   -2.3761 -0.3150 -0.1000
O3 -0.2448 0.9680 0.0103   0.2492 0.9669 0.0052
H4 2.6282 -0.2965 0.8499   -2.6326 -0.2792 0.8423
H5 -1.0094 1.5923 0.0120   1.0166 1.5877 0.0058
C6 -0.7870 -0.2895 -0.0024   0.7857 -0.2931 0.0022
O7 -1.9777 -0.5209 0.0045   1.9753 -0.5299 0.0149
H8 0.0439 -1.0224 -0.0205   -0.0485 -1.0223 -0.0143
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 O7 H8
H1 0.9798 2.1487 1.5285 3.0624 2.7463 3.9536 2.3534
O2 0.9798 2.9234 0.9772 3.8913 3.1635 4.3582 2.4342
O3 2.1487 2.9234 3.2493 0.9871 1.3694 2.2847 2.0114
H4 1.5285 0.9772 3.2493 4.1835 3.5200 4.6883 2.8219
H5 3.0624 3.8913 0.9871 4.1835 1.8949 2.3244 2.8190
C6 2.7463 3.1635 1.3694 3.5200 1.8949 1.2130 1.1082
O7 3.9536 4.3582 2.2847 4.6883 2.3244 1.2130 2.0831
H8 2.3534 2.4342 2.0114 2.8219 2.8190 1.1082 2.0831
Maximum atom distance is 4.6883Å 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 124.321
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H4 102.710 H1 O3 H5 153.203
H1 O3 C6 100.273 O2 H1 O3 134.838
O3 C6 H8 108.091 H5 O3 C6 105.902
O7 C6 H8 127.588

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