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

mPW1PW91/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0982   0.0000 0.0982 0.0000
O2 0.0000 0.0000 1.2983   0.0000 1.2983 0.0000
O3 0.0000 1.0828 -0.6753   1.0828 -0.6753 0.0000
O4 0.0000 -1.0828 -0.6753   -1.0828 -0.6753 0.0000
H5 0.0000 1.8425 -0.0853   1.8425 -0.0853 0.0000
H6 0.0000 -1.8425 -0.0853   -1.8425 -0.0853 0.0000
Atom - Atom Distances (Å)
  C1 O2 O3 O4 H5 H6
C1 1.2001 1.3307 1.3307 1.8516 1.8516
O2 1.2001 2.2512 2.2512 2.3042 2.3042
O3 1.3307 2.2512 2.1656 0.9619 2.9842
O4 1.3307 2.2512 2.1656 2.9842 0.9619
H5 1.8516 2.3042 0.9619 2.9842 3.6850
H6 1.8516 2.3042 2.9842 0.9619 3.6850
Maximum atom distance is 3.6850Å 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 125.541 O2 C1 O4 125.541
O3 C1 O4 108.917
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O3 H5 106.624 C1 O4 H6 106.624

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