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

HF/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.4641838     -169.8090516     0.3448678     0.0000000 169.8090516
cm-1   10290.6     10839.5     -549.0      
eV -4611.355 1.276 -4610.079 -4620.739 1.344 -4619.395 9.384 -0.068 9.316 0.000 4620.739
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).