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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

PBEPBEultrafine_cp_opt/6-311+G(3df,2pd)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.4292 0.9503 -0.0037   -0.4121 0.9579 -0.0032
O2 -0.5599 1.1392 0.0054   0.5802 1.1290 0.0035
O3 1.8752 -0.0062 -0.0965   -1.8763 0.0275 0.0666
C4 -1.1888 -0.0337 0.0095   1.1880 -0.0550 0.0095
O5 -0.6574 -1.1333 0.0027   0.6369 -1.1450 0.0077
H6 -2.2857 0.1067 0.0208   2.2873 0.0657 0.0156
H7 2.4672 -0.0797 0.6674   -2.4573 -0.0356 -0.7066
H8 1.2587 -0.7724 -0.0351   -1.2728 -0.7497 0.0150
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 1.0070 1.7362 1.8938 2.3500 2.8431 2.3801 1.9123
O2 1.0070 2.6929 1.3309 2.2746 2.0112 3.3297 2.6388
O3 1.7362 2.6929 3.0660 2.7739 4.1641 0.9692 0.9854
C4 1.8938 1.3309 3.0660 1.2214 1.1059 3.7151 2.5570
O5 2.3500 2.2746 2.7739 1.2214 2.0468 3.3638 1.9502
H6 2.8431 2.0112 4.1641 1.1059 2.0468 4.8003 3.6523
H7 2.3801 3.3297 0.9692 3.7151 3.3638 4.8003 1.5601
H8 1.9123 2.6388 0.9854 2.5570 1.9502 3.6523 1.5601
Maximum atom distance is 4.8003Å 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 126.002
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 107.392 H1 O3 H7 120.557
H1 O3 H8 84.492 O2 H1 O3 157.197
O2 C4 H6 110.909 O5 C4 H6 123.089
H7 O3 H8 105.909

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