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/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.3639186     -169.7083541     0.3444355     0.0000000 169.7083541
cm-1   10185.1     10872.0     -686.9      
eV -4608.627 1.263 -4607.364 -4617.999 1.348 -4616.651 9.373 -0.085 9.287 0.000 4617.999
A scaling factor of 0.8999 was used for the vibrational zero-point energy (VZPE).