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XIV.K.2.

Transition State Vibrational Frequencies

OH + CH4 = H2O + CH3


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 1729i

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 2953i 3177i 3125i 3132i 3106i 3140i 3099i 3138i
density functional B3LYP   1444i 857i 857i     649i 882i
mPW1PW91   1429i 782i 767i     610i 785i
Moller Plesset perturbation MP2     1926i 1795i        
Quadratic configuration interaction QCISD 2152i 2180i 1850i          
Coupled Cluster CCD 2346i   2217i          
CCSD     1845i          
CCSD(T) 2060i   1677i          
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.