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

PBEPBE/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4237 0.0000   0.1188 0.4067 0.0000
O2 -1.0425 -0.4434 0.0000   -1.1251 -0.1333 0.0000
O3 1.1716 0.1098 0.0000   1.1554 -0.2231 0.0000
H4 -0.4025 1.4676 0.0000   0.0252 1.5216 0.0000
H5 -0.6302 -1.3407 0.0000   -0.9808 -1.1102 0.0000
Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C1 1.3560 1.2129 1.1189 1.8735
O2 1.3560 2.2822 2.0154 0.9875
O3 1.2129 2.2822 2.0788 2.3131
H4 1.1189 2.0154 2.0788 2.8176
H5 1.8735 0.9875 2.3131 2.8176
Maximum atom distance is 2.8176Å 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 125.253
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H5 105.069 O2 C1 H4 108.667
O3 C1 H4 126.080

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