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

B3LYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2684324     -94.6272150     0.3587826     -94.2405118 0.3867032
cm-1   7675.9     8441.4     -765.5      
eV -2565.175 0.952 -2564.223 -2574.937 1.047 -2573.891 9.763 -0.095 9.668 -2564.415 10.523
A scaling factor of 0.9603 was used for the vibrational zero-point energy (VZPE).