return to home page


Transition State Vibrational Frequencies

H + H2S = H2 + HS

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

Vibrational frequency in cm-1
Methods with standard basis sets
6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
hartree fock HF 2328i 2264i 2261i 2205i 2230i 2191i
density functional B3LYP 555i 460i     426i  
mPW1PW91 822i 715i        
Moller Plesset perturbation MP2 2161i 1850i   1732i 1720i  
Coupled Cluster CCSD 1860i 1544i        
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.