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XIV.K.2.

Transition State Vibrational Frequencies

H + H2O = H2 + OH


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 1772i
PM3 2211i

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 3017i 3157i   2997i 2966i   2927i 3009i
density functional B3LYP 804i 1074i 640i 592i 582i 648i    
mPW1PW91 1085i 1086i 697i 626i 638i 652i    
Moller Plesset perturbation MP2     1809i 1635i 1731i 1615i 1553i 1577i
Quadratic configuration interaction QCISD 2124i 1954i 1572i 1384i 1516i 1409i 1287i  
Coupled Cluster CCD 2465i 2402i 2045i 1887i 1925i 1887i 1805i  
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.