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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

MP2_cp_opt/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -0.5420 0.8096 -0.0000   0.5587 0.7981 0.0081
O2 0.4215 1.1437 -0.0000   -0.3976 1.1522 -0.0052
O3 -1.9509 -0.1009 -0.0001   1.9482 -0.1415 0.0273
C4 1.2728 0.0752 0.0000   -1.2708 0.1017 -0.0178
O5 0.9381 -1.1217 0.0000   -0.9611 -1.1019 -0.0138
H6 2.3047 0.4346 0.0000   -2.2949 0.4824 -0.0320
H7 -2.9292 0.0010 0.0007   2.9283 -0.0599 0.0403
H8 -1.7397 -1.0646 -0.0001   1.7170 -1.1006 0.0238
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 1.0198 1.6775 1.9577 2.4332 2.8713 2.5204 2.2242
O2 1.0198 2.6791 1.3661 2.3235 2.0123 3.5402 3.0899
O3 1.6775 2.6791 3.2285 3.0640 4.2891 0.9837 0.9866
C4 1.9577 1.3661 3.2285 1.2428 1.0927 4.2027 3.2209
O5 2.4332 2.3235 3.0640 1.2428 2.0711 4.0270 2.6784
H6 2.8713 2.0123 4.2891 1.0927 2.0711 5.2518 4.3133
H7 2.5204 3.5402 0.9837 4.2027 4.0270 5.2518 1.5971
H8 2.2242 3.0899 0.9866 3.2209 2.6784 4.3133 1.5971
Maximum atom distance is 5.2518Å 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 125.834
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 109.418 H1 O3 H7 141.176
H1 O3 H8 110.515 O2 H1 O3 166.253
O2 C4 H6 109.343 O5 C4 H6 124.823
H7 O3 H8 108.310

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