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

MP2/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.9323271     -170.3500735     0.4177464     0.0000000 170.3500735
cm-1   10650.3     10562.0     88.3      
eV -4624.094 1.320 -4622.773 -4635.461 1.310 -4634.152 11.367 0.011 11.378 0.000 4635.461
A scaling factor of 0.959 was used for the vibrational zero-point energy (VZPE).