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

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

B3LYP/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.9122 0.4845 -0.0000   1.9086 -0.4983 0.0001
O2 2.4168 -0.3370 -0.0007   2.4191 0.3194 -0.0007
O3 -0.2545 0.9115 0.0003   -0.2611 -0.9096 0.0005
H4 3.3424 -0.0783 0.0024   3.3429 0.0541 0.0024
H5 -0.9488 1.5888 -0.0013   -0.9603 -1.5819 -0.0010
C6 -0.8586 -0.3009 0.0007   -0.8564 0.3071 0.0007
O7 -2.0441 -0.4620 -0.0006   -2.0407 0.4768 -0.0007
H8 -0.0996 -1.0892 0.0025   -0.0917 1.0899 0.0022
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 O7 H8
H1 0.9640 2.2083 1.5369 3.0667 2.8800 4.0679 2.5541
O2 0.9640 2.9486 0.9611 3.8776 3.2756 4.4626 2.6264
O3 2.2083 2.9486 3.7306 0.9700 1.3546 2.2559 2.0067
H4 1.5369 0.9611 3.7306 4.6036 4.2069 5.4001 3.5873
H5 3.0667 3.8776 0.9700 4.6036 1.8919 2.3250 2.8095
C6 2.8800 3.2756 1.3546 4.2069 1.8919 1.1963 1.0944
O7 4.0679 4.4626 2.2559 5.4001 2.3250 1.1963 2.0432
H8 2.5541 2.6264 2.0067 3.5873 2.8095 1.0944 2.0432
Maximum atom distance is 5.4001Å between atoms H4 and O7.
picture of Water formic acid dimer 1
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C6 O7 124.228
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H4 105.948 H1 O3 H5 146.856
H1 O3 C6 105.340 O2 H1 O3 132.709
O3 C6 H8 109.594 H5 O3 C6 107.804
O7 C6 H8 126.178

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