return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for HCOOH (Formic acid) 1A' CS

1910171554
InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3) INChIKey=BDAGIHXWWSANSR-UHFFFAOYSA-N

QCISD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4184 0.0000   -0.1184 -0.4013 0.0000
O2 -1.0378 -0.4400 0.0000   1.1199 0.1285 0.0000
O3 1.1687 0.1126 0.0000   -1.1529 0.2225 0.0000
H4 -0.3803 1.4512 0.0000   -0.0457 -1.4995 0.0000
H5 -0.6673 -1.3429 0.0000   1.0199 1.0993 0.0000
Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C1 1.3468 1.2081 1.1005 1.8835
O2 1.3468 2.2747 2.0022 0.9760
O3 1.2081 2.2747 2.0472 2.3430
H4 1.1005 2.0022 2.0472 2.8088
H5 1.8835 0.9760 2.3430 2.8088
Maximum atom distance is 2.8088Å between atoms H4 and H5.
picture of Formic acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 O3 125.741
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H5 107.287 O2 C1 H4 109.383
O3 C1 H4 124.876

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