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

QCISD/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.8744951     -94.2048134     0.3303183     0.0000000 94.2048134
cm-1   7799.0     8398.8     -599.7      
eV -2554.455 0.967 -2553.488 -2563.443 1.041 -2562.402 8.988 -0.074 8.914 0.000 2563.443
A scaling factor of 0.9636 was used for the vibrational zero-point energy (VZPE).