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

B3PW91/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2499643     -94.6110735     0.3611093     0.0000000 94.6110735
cm-1   7696.3     8458.3     -762.0      
eV -2564.672 0.954 -2563.718 -2574.498 1.049 -2573.450 9.826 -0.094 9.732 0.000 2574.498
A scaling factor of 0.9627 was used for the vibrational zero-point energy (VZPE).