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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 HF/3-21G
  Neutral Anion Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total
Hartrees -114.6144075     -114.5595376     -0.0548699    
cm-1   8580.3     8645.7     -65.4  
eV -3118.817 1.064 -3117.753 -3117.324 1.072 -3116.252 -1.493 -0.008 -1.501
A scaling factor of 0.9056 was used for the vibrational zero-point energy (VZPE).