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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_cp/6-31G*


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 0.3512 0.9724 -0.0286
O2 -0.6027 1.1122 0.0002
O3 1.9637 0.0041 -0.0832
C4 -1.2223 -0.0403 0.0143
O5 -0.7004 -1.1107 0.0016
H6 -2.2971 0.0949 0.0412
H7 2.5402 -0.0707 0.6656
H8 1.4542 -0.8009 -0.1127
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
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

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