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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 NaCN (Sodium Cyanide)
1A CS
1910171554
InChI=1S/CN.Na/c1-2; INChIKey=RTVFYQXEHKQMKO-UHFFFAOYSA-N
B2PLYP/cc-pVTZ
Point group is Cs
Atom |
Internal |
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Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.0858 |
0.6465 |
0.0000 |
|
1.1065 |
0.6104 |
0.0000 |
N2 |
0.0000 |
1.1063 |
0.0000 |
|
0.9547 |
-0.5589 |
0.0000 |
Na3 |
-0.5923 |
-1.0566 |
0.0000 |
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-1.2111 |
0.0227 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
Na3 |
C1 |
|
1.1791 |
2.3909 |
N2 |
1.1791 |
| 2.2426 |
Na3 |
2.3909 |
2.2426 |
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Maximum atom distance is 2.3909Å
between atoms C1 and Na3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
Na3 |
82.364 |
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C1 |
Na3 |
N2 |
29.261 |
N2 |
C1 |
Na3 |
68.375 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.