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

CCSD/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 -94.0144000     -94.3697838     0.3553838     0.0000000 94.3697838
cm-1   7667.6     8362.2     -694.6      
eV -2558.262 0.951 -2557.311 -2567.932 1.037 -2566.896 9.670 -0.086 9.584 0.000 2567.932
A scaling factor of 0.9338 was used for the vibrational zero-point energy (VZPE).