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(T)=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0065973     -94.3542558     0.3476585     0.0000000 94.3542558
cm-1   7835.7     8526.7     -691.1      
eV -2558.050 0.971 -2557.078 -2567.510 1.057 -2566.453 9.460 -0.086 9.375 0.000 2567.510
A scaling factor of 0.9707 was used for the vibrational zero-point energy (VZPE).