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 C3H3N (acrylonitrile)

2009091408

TPSSh/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4748871     -170.8520267     0.3771397     0.0000000 170.8520267
cm-1   10323.6     10725.2     -401.6      
eV -4638.858 1.280 -4637.578 -4649.120 1.330 -4647.790 10.262 -0.050 10.213 0.000 4649.120
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).