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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP2/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.9130168     -170.3237951     0.4107783     0.0000000 170.3237951
cm-1   10620.1     10539.4     80.8      
eV -4623.568 1.317 -4622.252 -4634.746 1.307 -4633.439 11.178 0.010 11.188 0.000 4634.746
A scaling factor of 0.9525 was used for the vibrational zero-point energy (VZPE).