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/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.4267754     -169.7680152     0.3412397     -169.4161057 0.3519094
cm-1   10297.1     10836.1     -538.9      
eV -4610.337 1.277 -4609.060 -4619.623 1.344 -4618.279 9.286 -0.067 9.219 -4610.047 9.576
A scaling factor of 0.8985 was used for the vibrational zero-point energy (VZPE).