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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP2/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -168.7993740     -169.2009889     0.4016149     0.0000000 169.2009889
cm-1   10803.3     10669.7     133.6      
eV -4593.265 1.339 -4591.925 -4604.193 1.323 -4602.870 10.928 0.017 10.945 0.000 4604.193
A scaling factor of 0.9513 was used for the vibrational zero-point energy (VZPE).