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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

PBEPBE/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.8382 0.4884 -0.1953   -1.8358 0.5055 0.1734
O2 2.3747 -0.3251 -0.0937   -2.3782 -0.3044 0.0742
O3 -0.2445 0.9678 0.0103   0.2528 0.9656 -0.0168
H4 2.6311 -0.2974 0.8489   -2.6255 -0.2832 -0.8710
H5 -1.0090 1.5923 0.0117   1.0224 1.5836 -0.0166
C6 -0.7871 -0.2895 -0.0023   0.7846 -0.2960 0.0124
O7 -1.9779 -0.5206 0.0045   1.9734 -0.5371 0.0190
H8 0.0437 -1.0227 -0.0201   -0.0525 -1.0220 0.0290
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 O7 H8
H1 0.9798 2.1471 1.5286 3.0607 2.7450 3.9523 2.3526
O2 0.9798 2.9228 0.9772 3.8906 3.1634 4.3581 2.4343
O3 2.1471 2.9228 3.2517 0.9871 1.3695 2.2847 2.0114
H4 1.5286 0.9772 3.2517 4.1860 3.5227 4.6910 2.8242
H5 3.0607 3.8906 0.9871 4.1860 1.8949 2.3245 2.8190
C6 2.7450 3.1634 1.3695 3.5227 1.8949 1.2130 1.1082
O7 3.9523 4.3581 2.2847 4.6910 2.3245 1.2130 2.0831
H8 2.3526 2.4343 2.0114 2.8242 2.8190 1.1082 2.0831
Maximum atom distance is 4.6910Å 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 124.321
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H4 102.716 H1 O3 H5 153.205
H1 O3 C6 100.281 O2 H1 O3 134.961
O3 C6 H8 108.091 H5 O3 C6 105.902
O7 C6 H8 127.588

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