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 Na2CO3 (Sodium Carbonate) 1A1 C2V

1910171554
InChI=1S/CH2O3.2Na/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2 INChIKey=CDBYLPFSWZWCQE-UHFFFAOYSA-L

HF/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.5489   -0.5489 0.0000 0.0000
O2 0.0000 0.0000 0.7727   0.7727 0.0000 0.0000
O3 0.0000 1.1068 -1.1360   -1.1360 0.0000 1.1068
O4 0.0000 -1.1068 -1.1360   -1.1360 0.0000 -1.1068
Na5 0.0000 2.1584 0.6949   0.6949 0.0000 2.1584
Na6 0.0000 -2.1584 0.6949   0.6949 0.0000 -2.1584
Atom - Atom Distances (Å)
  C1 O2 O3 O4 Na5 Na6
C1 1.3217 1.2529 1.2529 2.4911 2.4911
O2 1.3217 2.2064 2.2064 2.1598 2.1598
O3 1.2529 2.2064 2.2136 2.1114 3.7434
O4 1.2529 2.2064 2.2136 3.7434 2.1114
Na5 2.4911 2.1598 2.1114 3.7434 4.3167
Na6 2.4911 2.1598 3.7434 2.1114 4.3167
Maximum atom distance is 4.3167Å between atoms Na5 and Na6.
picture of Sodium Carbonate
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 Na5 87.934 C1 O2 Na6 87.934
C1 O3 Na5 91.928 C1 O4 Na6 91.928
O2 C1 O3 117.944 O2 C1 O4 117.944
O2 Na5 O3 62.195 O2 Na6 O4 62.195
O3 C1 O4 124.113 Na5 O2 Na6 175.868

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