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

B2PLYP=FULL/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1788202     -94.5402591     0.3614389     0.0000000 94.5402591
cm-1   7673.5     8426.2     -752.6      
eV -2562.736 0.951 -2561.785 -2572.571 1.045 -2571.527 9.835 -0.093 9.742 0.000 2572.571
A scaling factor of 0.951 was used for the vibrational zero-point energy (VZPE).