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/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.7523762     -94.0979372     0.3455610     0.0000000 94.0979372
cm-1   7646.5     8390.3     -743.9      
eV -2551.132 0.948 -2550.184 -2560.535 1.040 -2559.495 9.403 -0.092 9.311 0.000 2560.535
A scaling factor of 0.9649 was used for the vibrational zero-point energy (VZPE).