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

wB97X-D/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2593166     -94.6200292     0.3607126     0.0000000 94.6200292
cm-1   7650.9     8446.9     -796.0      
eV -2564.926 0.949 -2563.978 -2574.742 1.047 -2573.695 9.815 -0.099 9.717 0.000 2574.742
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).