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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/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.4088 0.9688 -0.0007   -0.3876 0.9775 -0.0059
O2 -0.5712 1.1348 0.0062   0.5957 1.1221 0.0033
O3 1.8865 -0.0008 -0.0846   -1.8872 0.0402 0.0537
C4 -1.2036 -0.0346 0.0079   1.2025 -0.0607 0.0119
O5 -0.6716 -1.1316 0.0043   0.6468 -1.1460 0.0066
H6 -2.2929 0.1057 0.0142   2.2945 0.0559 0.0235
H7 2.6022 -0.0694 0.5587   -2.5936 -0.0130 -0.6013
H8 1.3539 -0.8163 -0.0262   -1.3716 -0.7867 0.0038
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 0.9940 1.7694 1.8991 2.3621 2.8362 2.4903 2.0200
O2 0.9940 2.7088 1.3294 2.2687 2.0058 3.4389 2.7411
O3 1.7694 2.7088 3.0916 2.7983 4.1818 0.9648 0.9757
C4 1.8991 1.3294 3.0916 1.2192 1.0983 3.8456 2.6745
O5 2.3621 2.2687 2.7983 1.2192 2.0395 3.4862 2.0501
H6 2.8362 2.0058 4.1818 1.0983 2.0395 4.9284 3.7617
H7 2.4903 3.4389 0.9648 3.8456 3.4862 4.9284 1.5679
H8 2.0200 2.7411 0.9757 2.6745 2.0501 3.7617 1.5679
Maximum atom distance is 4.9284Å 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 125.727
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 108.792 H1 O3 H7 128.817
H1 O3 H8 89.965 O2 H1 O3 156.235
O2 C4 H6 111.064 O5 C4 H6 123.209
H7 O3 H8 107.789

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