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

HF/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.4589985     -169.8035538     0.3445553     0.0000000 169.8035538
cm-1   10305.8     10827.8     -522.0      
eV -4611.214 1.278 -4609.936 -4620.590 1.342 -4619.247 9.376 -0.065 9.311 0.000 4620.590
A scaling factor of 0.9044 was used for the vibrational zero-point energy (VZPE).