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III.B.1. (XIII.B.1.)

Calculated Frequencies for CH2ClCHCHCH3 (2-Butene, 1-chloro-) 1A C1

Calculated internal rotation data available. Internal rotation corresponds to mode 30.


Click on an entry for details.
For a comparison of experimental versus calculated see section IV.C.1 Compare vibrational frequencies
Methods with predefined basis sets
semi-empirical PM6 freq
composite CBS-Q freq
molecular mechanics DREIDING freq
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF   freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq
density functional LSDA freq freq freq freq freq freq freq freq freq freq     freq freq freq  
SVWN   freq     freq   freq                  
BLYP                 freq freq         freq  
B3LYP                 freq freq freq freq freq freq freq  
B3PW91                 freq freq         freq  
mPW1PW91   freq   freq freq freq freq freq freq freq     freq freq freq  
M06-2X         freq                      
PBEPBE     freq freq freq freq freq freq freq freq freq   freq freq freq  
PBEPBEultrafine         freq                      
HSEh1PBE         freq                      
Moller Plesset perturbation MP2FC         freq       freq     freq   freq    
MP2FU           freq   freq freq              
MP3         freq                      
B2PLYP         freq   freq                  
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF freq freq freq freq freq freq
density functional B3LYP freq freq freq freq freq freq
Moller Plesset perturbation MP2FC freq freq freq freq freq freq
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.
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