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Geometry for H2OHCOOH (Water formic acid dimer 2) 1A C1

1910171554
InChI=1S/CH4O3/c2-1-4-5-3/h1-3H INChIKey=PCNCOKRQLSLTAM-UHFFFAOYSA-N

B1B95/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.7898 0.4471 -0.0108   1.7878 0.4548 -0.0124
O2 -2.3719 -0.3259 -0.0151   2.3733 -0.3155 -0.0074
O3 0.2075 0.9385 0.0047   -0.2116 0.9375 -0.0110
H4 -3.2708 0.0071 0.0381   3.2701 0.0208 -0.0732
C5 0.6719 -0.1780 0.0207   -0.6713 -0.1811 -0.0119
O6 1.9767 -0.4483 -0.0104   -1.9745 -0.4567 0.0356
H7 0.0769 -1.0970 0.0611   -0.0727 -1.0978 -0.0504
H8 2.4542 0.3962 -0.0464   -2.4553 0.3861 0.0692
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 O6 H7 H8
H1 0.9676 2.0569 1.5457 2.5400 3.8714 2.4236 4.2445
O2 0.9676 2.8727 0.9601 3.0476 4.3503 2.5684 4.8799
O3 2.0569 2.8727 3.6010 1.2094 2.2480 2.0405 2.3118
H4 1.5457 0.9601 3.6010 3.9471 5.2674 3.5251 5.7388
C5 2.5400 3.0476 1.2094 3.9471 1.3328 1.0955 1.8737
O6 3.8714 4.3503 2.2480 5.2674 1.3328 2.0088 0.9708
H7 2.4236 2.5684 2.0405 3.5251 1.0955 2.0088 2.8095
H8 4.2445 4.8799 2.3118 5.7388 1.8737 0.9708 2.8095
Maximum atom distance is 5.7388Å between atoms H4 and H8.
picture of Water formic acid dimer 2
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 O6 124.251
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H4 106.616 H1 O3 C5 98.767
O2 H1 O3 140.806 O3 C5 H7 124.493
C5 O6 H8 107.820 O6 C5 H7 111.256

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