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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

HF/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.3512 0.9724 -0.0286   -0.3335 0.9785 -0.0323
O2 -0.6027 1.1122 0.0002   0.6223 1.1013 0.0071
O3 1.9637 0.0041 -0.0832   -1.9623 0.0391 -0.1048
C4 -1.2223 -0.0403 0.0143   1.2211 -0.0620 0.0277
O5 -0.7004 -1.1107 0.0016   0.6805 -1.1229 0.0091
H6 -2.2971 0.0949 0.0412   2.2979 0.0541 0.0665
H7 2.5402 -0.0707 0.6656   -2.5482 -0.0255 0.6376
H8 1.4542 -0.8009 -0.1127   -1.4669 -0.7748 -0.1289
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 0.9645 1.8817 1.8716 2.3336 2.7908 2.5222 2.0900
O2 0.9645 2.7967 1.3086 2.2251 1.9768 3.4234 2.8113
O3 1.8817 2.7967 3.1878 2.8892 4.2637 0.9480 0.9532
C4 1.8716 1.3086 3.1878 1.1909 1.0837 3.8185 2.7853
O5 2.3336 2.2251 2.8892 1.1909 2.0011 3.4675 2.1798
H6 2.7908 1.9768 4.2637 1.0837 2.0011 4.8802 3.8599
H7 2.5222 3.4234 0.9480 3.8185 3.4675 4.8802 1.5226
H8 2.0900 2.8113 0.9532 2.7853 2.1798 3.8599 1.5226
Maximum atom distance is 4.8802Å 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 125.735
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 109.930 H1 O3 H7 122.602
H1 O3 H8 88.702 O2 H1 O3 157.367
O2 C4 H6 111.101 O5 C4 H6 123.164
H7 O3 H8 106.430

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