Rep:Mod:CT1216CN
Cyanide anion, CN-
Molecule properties
Cyanide anion is a molecule that consists of a carbon triple bonded to a nitrogen atom with a formula CN-. The optimised C≡N bond distance is 1.18409 Å and its optimised bond angle is 180° (linear).
Optimised CN- |
Summary:
| Summary | ||
|---|---|---|
| Calculation Type | FREQ | |
| Calculation Method | RB3LYP | |
| Basis Set | 6-31G(d,p) | |
| Charge | -1 | |
| Spin | Singlet | |
| E(RB3LYP) | -92.82453513 a.u. | |
| RMS Gradient Norm | 0.00000704 a.u. | |
| Imaginary Freq | 0 | |
| Dipole Moment | 0.5236 Debye | |
| Point Group | Cv | |
The item of cyanide anion below shows that is has been fully optimised:
Item Value Threshold Converged?
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000012 0.000300 YES
Maximum Displacement 0.000005 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
Predicted change in Energy=-6.593000D-11
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1841 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Vibrations
