return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3LYP/CEP-121G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -28.2363353     -28.6183169     0.3819816     0.0000000 28.6183169
cm-1   10304.8     10658.0     -353.2      
eV -768.350 1.278 -767.072 -778.744 1.321 -777.423 10.394 -0.044 10.350 0.000 778.744
A scaling factor of 0.9694 was used for the vibrational zero-point energy (VZPE).