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

PBEPBE/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.2934548     -169.6755847     0.3821300     0.0000000 169.6755847
cm-1   10068.1     10470.6     -402.5      
eV -4606.709 1.248 -4605.461 -4617.107 1.298 -4615.809 10.398 -0.050 10.348 0.000 4617.107
A scaling factor of 0.9535 was used for the vibrational zero-point energy (VZPE).