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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP2/CEP-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -27.7031283     -28.1120767     0.4089484     0.0000000 28.1120767
cm-1   10900.2     10495.8     404.3      
eV -753.840 1.351 -752.489 -764.969 1.301 -763.667 11.128 0.050 11.178 0.000 764.969
A scaling factor of 0.9663 was used for the vibrational zero-point energy (VZPE).