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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

CCSD(T)/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.4012 0.9623 -0.0421   -0.3830 0.9699 0.0365
O2 -0.5789 1.1417 -0.0025   0.6009 1.1302 0.0104
O3 1.9259 -0.0016 -0.0908   -1.9266 0.0359 0.0641
C4 -1.2062 -0.0369 0.0178   1.2053 -0.0603 -0.0011
O5 -0.6726 -1.1381 -0.0018   0.6502 -1.1510 0.0112
H6 -2.2965 0.1026 0.0572   2.2986 0.0580 -0.0255
H7 2.3907 -0.0690 0.7605   -2.3809 -0.0228 -0.7935
H8 1.3460 -0.7909 -0.1216   -1.3627 -0.7646 0.1030
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 0.9972 1.8044 1.8936 2.3594 2.8331 2.3803 1.9932
O2 0.9972 2.7548 1.3353 2.2818 2.0083 3.2965 2.7303
O3 1.8044 2.7548 3.1341 2.8375 4.2262 0.9723 0.9799
C4 1.8936 1.3353 3.1341 1.2239 1.0999 3.6729 2.6649
O5 2.3594 2.2818 2.8375 1.2239 2.0445 3.3329 2.0517
H6 2.8331 2.0083 4.2262 1.0999 2.0445 4.7428 3.7547
H7 2.3803 3.2965 0.9723 3.6729 3.3329 4.7428 1.5462
H8 1.9932 2.7303 0.9799 2.6649 2.0517 3.7547 1.5462
Maximum atom distance is 4.7428Å 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 126.098
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 107.672 H1 O3 H7 114.670
H1 O3 H8 86.051 O2 H1 O3 158.071
O2 C4 H6 110.749 O5 C4 H6 123.153
H7 O3 H8 104.752

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