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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

HF/CEP-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -27.5083955     -27.8465781     0.3381826     0.0000000 27.8465781
cm-1   10244.9     10775.6     -530.8      
eV -748.542 1.270 -747.271 -757.744 1.336 -756.408 9.202 -0.066 9.137 0.000 757.744
A scaling factor of 0.898 was used for the vibrational zero-point energy (VZPE).