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XIV.K.2.

Transition State Vibrational Frequencies

H + PH3 = H2 + PH2


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
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 1839i 2157i 2072i 2068i 2008i 2038i 2000i 2037i
density functional B3LYP 25i 375i 252i 261i 132i 250i 156i 251i
mPW1PW91 325i 633i 525i 499i 421i 490i 433i 488i
Moller Plesset perturbation MP2 1726i 1998i 1632i 1565i 1483i 1473i 1436i  
Quadratic configuration interaction QCISD 1408i 1688i 1356i 1168i 1118i   1037i  
Coupled Cluster CCD 1538i 1823i 1465i 1344i 1263i 1259i 1204i  
CCSD(T) 1389i 1640i 1248i   1048i 1001i    
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.