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 H2CO3 (Carbonic acid) 1A1 C2V

1910171554
InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4) INChIKey=BVKZGUZCCUSVTD-UHFFFAOYSA-N

MP2/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1206   0.1206 0.0000 0.0000
O2 0.0000 0.0000 1.3742   1.3742 0.0000 0.0000
O3 0.0000 1.1341 -0.7266   -0.7266 0.0000 1.1341
O4 0.0000 -1.1341 -0.7266   -0.7266 0.0000 -1.1341
H5 0.0000 1.8895 -0.0456   -0.0456 0.0000 1.8895
H6 0.0000 -1.8895 -0.0456   -0.0456 0.0000 -1.8895
Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C1 1.2535 1.4156 1.4156 1.8968 1.8968
O2 1.2535 2.3874 2.3874 2.3635 2.3635
O3 1.4156 2.3874 2.2682 1.0171 3.0993
O4 1.4156 2.3874 2.2682 3.0993 1.0171
H5 1.8968 2.3635 1.0171 3.0993 3.7790
H6 1.8968 2.3635 3.0993 1.0171 3.7790
Maximum atom distance is 3.7790Å between atoms H5 and H6.
picture of Carbonic acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 O3 126.763 O2 C1 O4 126.763
O3 C1 O4 106.474
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O3 H5 101.201 C1 O4 H6 101.201

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