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Geometry for C2H4O4 (Formic acid dimer) 1AG C2H

1910171554
InChI=1S/C2H4O4/c1-3-7-5-2-6-8-4-1/h1-2H INChIKey=MWRSLEDBDQCVGX-UHFFFAOYSA-N

B3LYP/6-311G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.6376 -0.9972 0.0000   -1.9137 -0.1172 0.0000
C2 -1.6376 0.9972 0.0000   1.9137 0.1172 0.0000
O3 1.6376 0.2196 0.0000   -1.2185 -1.1158 0.0000
O4 -1.6376 -0.2196 0.0000   1.2185 1.1158 0.0000
O5 0.5840 -1.7807 0.0000   -1.4967 1.1278 0.0000
O6 -0.5840 1.7807 0.0000   1.4967 -1.1278 0.0000
H7 2.5673 -1.5790 0.0000   -3.0092 -0.1709 0.0000
H8 -2.5673 1.5790 0.0000   3.0092 0.1709 0.0000
H9 0.2541 1.2456 0.0000   0.5032 -1.1675 0.0000
H10 -0.2541 -1.2456 0.0000   -0.5032 1.1675 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8 H9 H10
C1 3.8346 1.2168 3.3662 1.3130 3.5570 1.0968 4.9313 2.6353 1.9079
C2 3.8346 3.3662 1.2168 3.5570 1.3130 4.9313 1.0968 1.9079 2.6353
O3 1.2168 3.3662 3.3045 2.2608 2.7152 2.0247 4.4192 1.7225 2.3927
O4 3.3662 1.2168 3.3045 2.7152 2.2608 4.4192 2.0247 2.3927 1.7225
O5 1.3130 3.5570 2.2608 2.7152 3.7480 1.9936 4.6063 3.0443 0.9943
O6 3.5570 1.3130 2.7152 2.2608 3.7480 4.6063 1.9936 0.9943 3.0443
H7 1.0968 4.9313 2.0247 4.4192 1.9936 4.6063 6.0281 3.6510 2.8410
H8 4.9313 1.0968 4.4192 2.0247 4.6063 1.9936 6.0281 2.8410 3.6510
H9 2.6353 1.9079 1.7225 2.3927 3.0443 0.9943 3.6510 2.8410 2.5426
H10 1.9079 2.6353 2.3927 1.7225 0.9943 3.0443 2.8410 3.6510 2.5426
Maximum atom distance is 6.0281Å between atoms H7 and H8.
picture of Formic acid dimer
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C1 O5 126.635 O4 C2 O6 126.635
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O3 H9 126.563 C1 O5 H10 110.808
C2 O4 H10 126.563 C2 O6 H9 110.808
O3 C1 H7 122.037 O3 H9 O6 175.995
O4 C2 H8 122.037 O4 H10 O5 175.995
O5 C1 H7 111.328 O6 C2 H8 111.328

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