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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
BLYP/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 |
-0.5615 |
|
-0.5615 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
0.8900 |
|
0.8900 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.2139 |
-1.1632 |
|
-1.1632 |
0.0000 |
1.2139 |
| O4 |
0.0000 |
-1.2139 |
-1.1632 |
|
-1.1632 |
0.0000 |
-1.2139 |
| Na5 |
0.0000 |
1.9677 |
0.6755 |
|
0.6755 |
0.0000 |
1.9677 |
| Na6 |
0.0000 |
-1.9677 |
0.6755 |
|
0.6755 |
0.0000 |
-1.9677 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
Na5 |
Na6 |
| C1 |
|
1.4515 |
1.3548 |
1.3548 |
2.3242 |
2.3242 |
| O2 |
1.4515 |
| 2.3852 |
2.3852 |
1.9794 |
1.9794 |
| O3 |
1.3548 |
2.3852 |
| 2.4277 |
1.9872 |
3.6746 |
| O4 |
1.3548 |
2.3852 |
2.4277 |
| 3.6746 |
1.9872 |
| Na5 |
2.3242 |
1.9794 |
1.9872 |
3.6746 |
| 3.9354 |
| Na6 |
2.3242 |
1.9794 |
3.6746 |
1.9872 |
3.9354 |
|
Maximum atom distance is 3.9354Å
between atoms Na5 and Na6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
Na5 |
83.778 |
|
C1 |
O2 |
Na6 |
83.778 |
|
C1 |
O3 |
Na5 |
85.928 |
|
C1 |
O4 |
Na6 |
85.928 |
|
O2 |
C1 |
O3 |
116.366 |
|
O2 |
C1 |
O4 |
116.366 |
|
O2 |
Na5 |
O3 |
73.929 |
|
O2 |
Na6 |
O4 |
73.929 |
|
O3 |
C1 |
O4 |
127.269 |
|
Na5 |
O2 |
Na6 |
167.556 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.