|
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 NaCN (Sodium Cyanide)
1A CS
1910171554
InChI=1S/CN.Na/c1-2; INChIKey=RTVFYQXEHKQMKO-UHFFFAOYSA-N
CCSD=FULL/cc-pVQZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.0751 |
0.6303 |
0.0000 |
|
-0.0042 |
1.2462 |
0.0000 |
N2 |
0.0000 |
1.0931 |
0.0000 |
|
0.9411 |
0.5560 |
0.0000 |
Na3 |
-0.5864 |
-1.0394 |
0.0000 |
|
-0.5966 |
-1.0336 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
Na3 |
C1 |
|
1.1704 |
2.3556 |
N2 |
1.1704 |
| 2.2117 |
Na3 |
2.3556 |
2.2117 |
|
Maximum atom distance is 2.3556Å
between atoms C1 and Na3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
Na3 |
82.086 |
|
C1 |
Na3 |
N2 |
29.482 |
N2 |
C1 |
Na3 |
68.432 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.