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Transition State Vibrational Frequencies

H + CH4 = H2 + 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 563i

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
hartree fock HF 2202i 2244i 2232i 2200i 2126i 2195i 2131i
density functional B3LYP 1073i 1147i 1158i 1136i 994i 1133i 970i
mPW1PW91 1034i 1137i 1133i 1101i 973i   973i
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
Moller Plesset perturbation MP2 1962i 1864i 1757i 1665i 1558i 1642i 1548i
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
Quadratic configuration interaction QCISD   1754i 1663i 1566i     1451i
Coupled Cluster CCD   1900i 1796i 1710i   1696i 1591i
CCSD   1768i          
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
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.