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XIV.K.2.

Transition State Vibrational Frequencies

CH4 + F = CH3 + HF


The one imaginary frequency is shown. Click on an entry for all the vibrational frequencies.
Vibrational frequency in cm-1
Methods with predefined basis sets
semi-empirical AM1 1986i
PM3 1776i

Vibrational frequency in cm-1
Methods with standard basis sets
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 2896i 3091i 2957i 3009i 3012i 3035i 2951i 3021i
density functional B3LYP 859i              
Moller Plesset perturbation MP2 2227i 1448i 716i 664i 998i 679i 607i  
Quadratic configuration interaction QCISD 2012i              
Coupled Cluster CCD 2260i              
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.