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XIV.K.2.

Transition State Vibrational Frequencies

H + NH3 = H2 + NH2


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 2107i
PM3 2004i

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 2812i 2830i 2761i 2712i 2648i 2703i 2661i 2711i
density functional B3LYP 1209i 1343i 1195i 1146i 1003i 1156i 979i 1147i
mPW1PW91 1220i 1354i 1170i 1098i 987i 1113i 970i 1098i
Moller Plesset perturbation MP2 2336i 2260i 2006i 1859i 1795i 1824i 1764i 1824i
Quadratic configuration interaction QCISD 2080i 2057i 1857i 1704i 1650i 1684i 1618i  
Coupled Cluster CCD 2293i 2333i 2114i 1986i 1906i 1957i 1897i  
CCSD 2091i 2082i            
CCSD(T) 2033i 2019i 1787i   1583i      
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.