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

B3LYPultrafine/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.3044653     -94.6693194     0.3648541     0.0000000 94.6693194
cm-1   7891.0     8732.2     -841.2      
eV -2566.155 0.978 -2565.177 -2576.083 1.083 -2575.001 9.928 -0.104 9.824 0.000 2576.083
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).