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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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
B2PLYP=FULLultrafine/aug-cc-pVTZ
Point group is C2v
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.0000 |
0.0000 |
-0.5573 |
O2 |
0.0000 |
0.0000 |
0.7956 |
O3 |
0.0000 |
1.1250 |
-1.1557 |
O4 |
0.0000 |
-1.1250 |
-1.1557 |
Na5 |
0.0000 |
2.1385 |
0.7032 |
Na6 |
0.0000 |
-2.1385 |
0.7032 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
O4 |
Na5 |
Na6 |
C1 |
|
1.3530 |
1.2742 |
1.2742 |
2.4823 |
2.4823 |
O2 |
1.3530 |
| 2.2524 |
2.2524 |
2.1405 |
2.1405 |
O3 |
1.2742 |
2.2524 |
| 2.2500 |
2.1172 |
3.7558 |
O4 |
1.2742 |
2.2524 |
2.2500 |
| 3.7558 |
2.1172 |
Na5 |
2.4823 |
2.1405 |
2.1172 |
3.7558 |
| 4.2770 |
Na6 |
2.4823 |
2.1405 |
3.7558 |
2.1172 |
4.2770 |
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Maximum atom distance is 4.2770Å
between atoms Na5 and Na6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
Na5 |
87.525 |
|
C1 |
O2 |
Na6 |
87.525 |
C1 |
O3 |
Na5 |
90.590 |
|
C1 |
O4 |
Na6 |
90.590 |
O2 |
C1 |
O3 |
118.009 |
|
O2 |
C1 |
O4 |
118.009 |
O2 |
Na5 |
O3 |
63.876 |
|
O2 |
Na6 |
O4 |
63.876 |
O3 |
C1 |
O4 |
123.981 |
|
Na5 |
O2 |
Na6 |
175.049 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.