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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   10839.6     10705.6     134.0      
eV -4593.265 1.344 -4591.921 -4604.193 1.327 -4602.866 10.928 0.017 10.945 0.000 4604.193
A scaling factor of 0.9545 was used for the vibrational zero-point energy (VZPE).