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

M06-2X/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.6941159     -94.0443372     0.3502213     0.0000000 94.0443372
cm-1   7606.8     8347.3     -740.6      
eV -2549.547 0.943 -2548.603 -2559.077 1.035 -2558.042 9.530 -0.092 9.438 0.000 2559.077
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).