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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

B3LYP_cp/aug-cc-pVTZ


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 -1.7704 0.3488 -0.0158
O2 -2.4896 -0.3003 -0.0365
O3 0.1597 0.8374 -0.0034
H4 -3.2812 0.1773 0.2243
C5 0.7385 -0.2179 0.0168
O6 2.0684 -0.3562 -0.0011
H7 0.2478 -1.1953 0.0522
H8 2.4652 0.5291 -0.0337
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 O6 H7 H8
H1 0.9690 1.9910 1.5393 2.5723 3.9031 2.5420 4.2395
O2 0.9690 2.8834 0.9606 3.2295 4.5585 2.8813 5.0237
O3 1.9910 2.8834 3.5110 1.2038 2.2512 2.0353 2.3262
H4 1.5393 0.9606 3.5110 4.0444 5.3809 3.7904 5.7629
C5 2.5723 3.2295 1.2038 4.0444 1.3372 1.0942 1.8820
O6 3.9031 4.5585 2.2512 5.3809 1.3372 2.0054 0.9706
H7 2.5420 2.8813 2.0353 3.7904 1.0942 2.0054 2.8103
H8 4.2395 5.0237 2.3262 5.7629 1.8820 0.9706 2.8103
Maximum atom distance is 5.7629Å 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
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

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