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

BLYP/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4437626     -170.8228772     0.3791146     0.0000000 170.8228772
cm-1   10354.6     10736.4     -381.8      
eV -4638.011 1.284 -4636.727 -4648.327 1.331 -4646.996 10.316 -0.047 10.269 0.000 4648.327
A scaling factor of 0.9961 was used for the vibrational zero-point energy (VZPE).