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

mPW1PW91/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4352503     -170.8240683     0.3888180     0.0000000 170.8240683
cm-1   10327.3     10725.7     -398.4      
eV -4637.779 1.280 -4636.499 -4648.359 1.330 -4647.029 10.580 -0.049 10.531 0.000 4648.359
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).