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Electron Affinity calculation details for C3H3 (Propargyl radical)

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at LSDA/6-311G**
  Neutral Anion Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total
Hartrees -115.3377040     -115.3851485     0.0474445    
cm-1   8696.2     8550.1     146.1  
eV -3138.499 1.078 -3137.420 -3139.790 1.060 -3138.729 1.291 0.018 1.309
A scaling factor of 0.9877 was used for the vibrational zero-point energy (VZPE).