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 -94.2571827     -94.6177950     0.3606122     0.0000000 94.6177950
cm-1   7638.7     8435.7     -797.0      
eV -2564.868 0.947 -2563.921 -2574.681 1.046 -2573.635 9.813 -0.099 9.714 0.000 2574.681
A scaling factor of 0.9631 was used for the vibrational zero-point energy (VZPE).