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 CH2NH (Methanimine)

2009091408

HF/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.7620628     -94.0764474     0.3143846     0.0000000 94.0764474
cm-1   7790.8     8521.5     -730.7      
eV -2551.395 0.966 -2550.430 -2559.950 1.057 -2558.894 8.555 -0.091 8.464 0.000 2559.950
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).