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

PBEPBEultrafine/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.5650   -0.5650 0.0000 0.0000
O2 0.0000 0.0000 0.8077   0.8077 0.0000 0.0000
O3 0.0000 1.1369 -1.1737   -1.1737 0.0000 1.1369
O4 0.0000 -1.1369 -1.1737   -1.1737 0.0000 -1.1369
Na5 0.0000 2.1558 0.7140   0.7140 0.0000 2.1558
Na6 0.0000 -2.1558 0.7140   0.7140 0.0000 -2.1558
Atom - Atom Distances (Å)
  C1 O2 O3 O4 Na5 Na6
C1 1.3727 1.2896 1.2896 2.5066 2.5066
O2 1.3727 2.2844 2.2844 2.1578 2.1578
O3 1.2896 2.2844 2.2739 2.1451 3.7955
O4 1.2896 2.2844 2.2739 3.7955 2.1451
Na5 2.5066 2.1578 2.1451 3.7955 4.3116
Na6 2.5066 2.1578 3.7955 2.1451 4.3116
Maximum atom distance is 4.3116Å 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 87.511 C1 O2 Na6 87.511
C1 O3 Na5 90.194 C1 O4 Na6 90.194
O2 C1 O3 118.164 O2 C1 O4 118.164
O2 Na5 O3 64.132 O2 Na6 O4 64.132
O3 C1 O4 123.672 Na5 O2 Na6 175.022

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