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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    
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2     1809i 1635i 1731i 1615i 1553i 1577i
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD 2124i 1954i 1572i 1384i 1516i 1409i 1287i  
Coupled Cluster CCD 2465i 2402i 2045i 1887i 1925i 1887i 1805i  
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
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.