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Geometry for HCOOHH2O (Formic acid water dimer) 1A C1

1910171554
InChI=1S/CH4O3/c2-1-4-5-3/h1H,3H2 INChIKey=BPUQYVNUHKNCFS-UHFFFAOYSA-N

PBEPBE_cp_opt/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.5794 0.9243 -0.0043   -0.5610 0.9356 -0.0048
O2 -0.4850 1.1650 0.0102   0.5080 1.1553 -0.0018
O3 1.7443 -0.0173 -0.0909   -1.7455 0.0171 0.0624
C4 -1.1540 -0.0099 0.0076   1.1536 -0.0327 0.0113
O5 -0.6298 -1.1530 0.0057   0.6069 -1.1652 0.0042
H6 -2.2441 0.1606 0.0103   2.2467 0.1163 0.0264
H7 2.4562 -0.1561 0.5980   -2.4487 -0.1076 -0.6381
H8 1.0964 -0.8280 -0.0494   -1.1132 -0.8062 0.0312
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 1.0913 1.5004 1.9691 2.4036 2.9249 2.2478 1.8275
O2 1.0913 2.5254 1.3521 2.3225 2.0256 3.2774 2.5449
O3 1.5004 2.5254 2.9000 2.6335 3.9936 1.0003 1.0386
C4 1.9691 1.3521 2.9000 1.2575 1.1033 3.6611 2.3951
O5 2.4036 2.3225 2.6335 1.2575 2.0812 3.2966 1.7573
H6 2.9249 2.0256 3.9936 1.1033 2.0812 4.7474 3.4842
H7 2.2478 3.2774 1.0003 3.6611 3.2966 4.7474 1.6491
H8 1.8275 2.5449 1.0386 2.3951 1.7573 3.4842 1.6491
Maximum atom distance is 4.7474Å between atoms H6 and H7.
picture of Formic acid water dimer
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C4 O5 125.706
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 106.911 H1 O3 H7 126.861
H1 O3 H8 90.183 O2 H1 O3 153.691
O2 C4 H6 110.765 O5 C4 H6 123.529
H7 O3 H8 107.945

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