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

B3LYP/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -168.3298470     -168.6634466     0.3335996     0.0000000 168.6634466
cm-1   9749.0     10466.8     -717.9      
eV -4580.488 1.209 -4579.279 -4589.566 1.298 -4588.268 9.078 -0.089 8.989 0.000 4589.566
A scaling factor of 0.8924 was used for the vibrational zero-point energy (VZPE).