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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
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.
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.