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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

B3LYPultrafine/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.5848 0.9116 -0.0555   -0.5691 0.9219 0.0472
O2 -0.4610 1.1522 -0.0034   0.4815 1.1437 0.0114
O3 1.7270 -0.0365 -0.0915   -1.7286 -0.0055 0.0650
C4 -1.1378 0.0028 0.0219   1.1378 -0.0177 -0.0044
O5 -0.6231 -1.1374 -0.0031   0.6024 -1.1484 0.0118
H6 -2.2179 0.1571 0.0687   2.2211 0.1173 -0.0344
H7 2.2542 -0.0959 0.7471   -2.2438 -0.0550 -0.7818
H8 1.0616 -0.8158 -0.1069   -1.0776 -0.7967 0.0899
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 1.0743 1.4849 1.9491 2.3791 2.9051 2.1086 1.7928
O2 1.0743 2.4916 1.3341 2.2953 2.0204 3.0811 2.4904
O3 1.4849 2.4916 2.8673 2.5967 3.9529 0.9924 1.0249
C4 1.9491 1.3341 2.8673 1.2512 1.0921 3.4700 2.3503
O5 2.3791 2.2953 2.5967 1.2512 2.0553 3.1506 1.7182
H6 2.9051 2.0204 3.9529 1.0921 2.0553 4.5303 3.4253
H7 2.1086 3.0811 0.9924 3.4700 3.1506 4.5303 1.6340
H8 1.7928 2.4904 1.0249 2.3503 1.7182 3.4253 1.6340
Maximum atom distance is 4.5303Å 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 125.171
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 107.566 H1 O3 H7 115.237
H1 O3 H8 89.226 O2 H1 O3 153.245
O2 C4 H6 112.384 O5 C4 H6 122.445
H7 O3 H8 108.180

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