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

MP2/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0093440     -94.3757592     0.3664152     0.0000000 94.3757592
cm-1   7852.4     8415.6     -563.2      
eV -2558.124 0.974 -2557.151 -2568.095 1.043 -2567.052 9.971 -0.070 9.901 0.000 2568.095
A scaling factor of 0.9502 was used for the vibrational zero-point energy (VZPE).