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

B1B95/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2283585     -94.5900216     0.3616630     0.0000000 94.5900216
cm-1   7665.5     8431.3     -765.8      
eV -2564.084 0.950 -2563.134 -2573.925 1.045 -2572.880 9.841 -0.095 9.746 0.000 2573.925
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).